non-zero k-vector search tutorial

Author: Kvieta1990

MDtutorials/k_vec_tutorial_non_zero/data/Ba6Co6.cif

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+#=======================================================================
+data_I
+#=======================================================================
+
+# 5. CHEMICAL DATA
+
+_chemical_name_systematic
+; ?
+;
+_chemical_name_common                    ?
+_chemical_formula_moiety                 ?
+_chemical_formula_structural             ?
+_chemical_formula_analytical             ?
+_chemical_formula_iupac                  ?
+_chemical_formula_sum                    'Ba6 Cl1 Co6 O16'
+_chemical_formula_weight                 1469.1
+_chemical_melting_point                  ?
+_chemical_compound_source                ?
+_chemical_absolute_configuration         ?
+
+#=======================================================================
+
+# 6. CRYSTAL DATA
+
+_symmetry_cell_setting                   hexagonal
+_symmetry_space_group_name_H-M           'P -6 m 2'
+_symmetry_space_group_name_Hall          'P -6;2'
+_symmetry_Int_Tables_number              187
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1   x,y,z
+ 2   -y,x-y,z
+ 3   -x+y,-x,z
+ 4   x,y,-z
+ 5   -y,x-y,-z
+ 6   -x+y,-x,-z
+ 7   -y,-x,z
+ 8   -x+y,y,z
+ 9   x,x-y,z
+ 10  -y,-x,-z
+ 11  -x+y,y,-z
+ 12  x,x-y,-z
+ 13  x,y,z
+ 14  -y,x-y,z
+ 15  -x+y,-x,z
+ 16  x,y,-z
+ 17  -y,x-y,-z
+ 18  -x+y,-x,-z
+ 19  -y,-x,z
+ 20  -x+y,y,z
+ 21  x,x-y,z
+ 22  -y,-x,-z
+ 23  -x+y,y,-z
+ 24  x,x-y,-z
+_cell_length_a                           5.6487
+_cell_length_b                           5.6487
+_cell_length_c                           14.4658(2)
+_cell_angle_alpha                        90
+_cell_angle_beta                         90
+_cell_angle_gamma                        120
+_cell_volume                             399.733(6)
+
+loop_
+ _jana_cell_twin_matrix_id
+ _jana_cell_twin_volume_fraction
+ _jana_cell_twin_matrix_1_1
+ _jana_cell_twin_matrix_1_2
+ _jana_cell_twin_matrix_1_3
+ _jana_cell_twin_matrix_2_1
+ _jana_cell_twin_matrix_2_2
+ _jana_cell_twin_matrix_2_3
+ _jana_cell_twin_matrix_3_1
+ _jana_cell_twin_matrix_3_2
+ _jana_cell_twin_matrix_3_3
+ ? ? ? ? ? ? ? ? ? ? ?
+_cell_formula_units_Z                    1
+
+_cell_measurement_reflns_used            ?
+_cell_measurement_theta_min              ?
+_cell_measurement_theta_max              ?
+_cell_measurement_temperature            0
+_cell_special_details
+; ?
+;
+
+_exptl_crystal_density_diffrn            6.1007
+_exptl_crystal_density_meas              ?
+_exptl_crystal_density_method            ?
+_exptl_crystal_F_000                     ?
+
+_exptl_absorpt_coefficient_mu            20.803
+_exptl_crystal_description               ?
+_exptl_crystal_size_max                  ?
+_exptl_crystal_size_mid                  ?
+_exptl_crystal_size_min                  ?
+_exptl_crystal_size_rad                  ?
+_exptl_crystal_colour                    ?
+_exptl_absorpt_correction_type           ?
+_exptl_absorpt_process_details           ?
+_exptl_absorpt_correction_T_min          ?
+_exptl_absorpt_correction_T_max          ?
+
+#=======================================================================
+
+# 7. EXPERIMENTAL DATA
+
+_exptl_special_details                   ?
+
+_diffrn_ambient_temperature              0
+_diffrn_source                           ?
+_diffrn_source_power                     ?
+_diffrn_source_voltage                   ?
+_diffrn_source_current                   ?
+_diffrn_radiation_type                   'Mo K\a'
+_diffrn_radiation_source                 ?
+_diffrn_radiation_wavelength             0.71069
+_diffrn_radiation_monochromator          ?
+_diffrn_measurement_device               ?
+_diffrn_measurement_device_type          ?
+_diffrn_detector                         ?
+_diffrn_detector_area_resol_mean         ?
+_diffrn_measurement_method               ?
+_diffrn_measurement_specimen_support     ?
+
+_diffrn_reflns_number                    ?
+_diffrn_reflns_theta_min                 ?
+_diffrn_reflns_theta_max                 ?
+_diffrn_reflns_theta_full                ?
+_diffrn_measured_fraction_theta_max      ?
+_diffrn_measured_fraction_theta_full     ?
+_diffrn_reflns_av_R_equivalents          ?
+_diffrn_reflns_av_sigmaI/netI            ?
+_diffrn_reflns_limit_h_min               ?
+_diffrn_reflns_limit_h_max               ?
+_diffrn_reflns_limit_k_min               ?
+_diffrn_reflns_limit_k_max               ?
+_diffrn_reflns_limit_l_min               ?
+_diffrn_reflns_limit_l_max               ?
+_diffrn_reflns_reduction_process         ?
+
+_diffrn_standards_number                 ?
+_diffrn_standards_interval_count         ?
+_diffrn_standards_interval_time          ?
+_diffrn_standards_decay_%                ?
+loop_
+_diffrn_standard_refln_index_h
+_diffrn_standard_refln_index_k
+_diffrn_standard_refln_index_l
+  ? ? ?
+
+#=======================================================================
+
+# 8. REFINEMENT DATA
+
+_refine_special_details
+; ?
+;
+
+_reflns_number_total                     ?
+_reflns_number_gt                        ?
+_reflns_threshold_expression             ?
+
+_refine_ls_structure_factor_coef         ?
+_refine_ls_R_factor_gt                   ?
+_refine_ls_wR_factor_gt                  ?
+_refine_ls_R_factor_all                  ?
+_refine_ls_wR_factor_ref                 ?
+_refine_ls_goodness_of_fit_ref           ?
+_refine_ls_goodness_of_fit_gt            ?
+_refine_ls_restrained_S_gt               ?
+_refine_ls_restrained_S_all              ?
+_refine_ls_number_reflns                 ?
+_refine_ls_number_parameters             ?
+_refine_ls_number_restraints             ?
+_refine_ls_number_constraints            ?
+_refine_ls_weighting_scheme              ?
+_refine_ls_weighting_details             ?
+_refine_ls_hydrogen_treatment            ?
+_refine_ls_shift/su_max                  ?
+_refine_ls_shift/su_mean                 ?
+_refine_diff_density_max                 ?
+_refine_diff_density_min                 ?
+_refine_ls_extinction_method             ?
+_refine_ls_extinction_coef               ?
+_refine_ls_abs_structure_details         ?
+_refine_ls_abs_structure_Flack           ?
+_refine_ls_abs_structure_Rogers          ?
+
+loop_
+ _atom_type_symbol
+ _atom_type_scat_dispersion_real
+ _atom_type_scat_dispersion_imag
+ _atom_type_scat_source
+ Ba -0.3244  2.2819
+ 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
+ Co  0.3494  0.9721
+ 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
+ Cl  0.1484  0.1585
+ 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
+ O   0.0106  0.0060
+ 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
+
+_computing_data_collection               ?
+_computing_cell_refinement               ?
+_computing_data_reduction                ?
+_computing_structure_solution            ?
+_computing_structure_refinement          ?
+_computing_molecular_graphics            ?
+_computing_publication_material          ?
+
+#=======================================================================
+
+# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
+
+loop_
+ _atom_site_label
+ _atom_site_type_symbol
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_adp_type
+ _atom_site_U_iso_or_equiv
+ _atom_site_symmetry_multiplicity
+ _atom_site_occupancy
+ _atom_site_calc_flag
+ _atom_site_refinement_flags
+ _atom_site_disorder_assembly
+ _atom_site_disorder_group
+  Ba1 Ba 0 0 0.2048(5) Uiso 0.0287(7) 2 1 d . . .
+  Ba2 Ba 0.666667 0.333333 0.3573(6) Uiso 0.0287(7) 2 1 d . . .
+  Ba3 Ba 0.333333 0.666667 0 Uiso 0.0287(7) 1 1 d . . .
+  Ba4 Ba 0 0 0.5 Uiso 0.0287(7) 1 1 d . . .
+  Co1 Co 0.333333 0.666667 0.2398(12) Uiso 0.0287(7) 2 1 d . . .
+  Co2 Co 0.333333 0.666667 0.4162(12) Uiso 0.0287(7) 2 1 d . . .
+  Co3 Co 0.666667 0.333333 0.1214(11) Uiso 0.0287(7) 2 1 d . . .
+  Cl1 Cl 0 0 0 Uiso 0.0287(7) 1 1 d . . .
+  O1 O 0.1877(5) -0.1877(5) 0.3343(3) Uiso 0.0287(7) 6 1 d . . .
+  O2 O 0.4949(5) -0.4949(5) 0.1674(3) Uiso 0.0287(7) 6 1 d . . .
+  O3 O 0.4861(8) -0.4861(8) 0.5 Uiso 0.0287(7) 3 1 d . . .
+  O4 O 0.6994(18) -0.6994(18) 0 Uiso 0.0287(7) 3 0.25 d . . .
+
+loop_
+ _atom_site_aniso_label
+ _atom_site_aniso_type_symbol
+ _atom_site_aniso_U_11
+ _atom_site_aniso_U_22
+ _atom_site_aniso_U_33
+ _atom_site_aniso_U_12
+ _atom_site_aniso_U_13
+ _atom_site_aniso_U_23
+ ? ? ? ? ? ? ? ?
+
+
+#=======================================================================
+
+# 10. MOLECULAR GEOMETRY
+
+
+loop_
+ _geom_bond_atom_site_label_1
+ _geom_bond_atom_site_label_2
+ _geom_bond_site_symmetry_1
+ _geom_bond_site_symmetry_2
+ _geom_bond_distance
+ _geom_bond_publ_flag
+ ? ? ? ? ? ?
+
+loop_
+ _geom_angle_atom_site_label_1
+ _geom_angle_atom_site_label_2
+ _geom_angle_atom_site_label_3
+ _geom_angle_site_symmetry_1
+ _geom_angle_site_symmetry_2
+ _geom_angle_site_symmetry_3
+ _geom_angle
+ _geom_angle_publ_flag
+ ? ? ? ? ? ? ? ?
+
+loop_
+ _geom_torsion_atom_site_label_1
+ _geom_torsion_atom_site_label_2
+ _geom_torsion_atom_site_label_3
+ _geom_torsion_atom_site_label_4
+ _geom_torsion_site_symmetry_1
+ _geom_torsion_site_symmetry_2
+ _geom_torsion_site_symmetry_3
+ _geom_torsion_site_symmetry_4
+ _geom_torsion
+ _geom_torsion_publ_flag
+ ? ? ? ? ? ? ? ? ? ?
+
+loop_
+ _geom_hbond_atom_site_label_D
+ _geom_hbond_atom_site_label_H
+ _geom_hbond_atom_site_label_A
+ _geom_hbond_site_symmetry_D
+ _geom_hbond_site_symmetry_H
+ _geom_hbond_site_symmetry_A
+ _geom_hbond_distance_DH
+ _geom_hbond_distance_HA
+ _geom_hbond_distance_DA
+ _geom_hbond_angle_DHA
+ _geom_hbond_publ_flag
+ ? ? ? ? ? ? ? ? ? ? ?
+
+
+#=======================================================================
+
+# 11. STRUCTURE-FACTOR LIST
+
+loop_
+ _refln_index_h
+ _refln_index_k
+ _refln_index_l
+ _refln_F_squared_calc
+ _refln_F_squared_meas
+ _refln_F_squared_sigma
+ _refln_observed_status
+ ? ? ? ? ? ? ?
+
+
+