data_global _chemical_name_mineral 'Nevskite' loop_ _publ_author_name 'Gaudin E' 'Jobic S' 'Evain M' 'Brec R' 'Rouxel J' _journal_name_full 'Materials Research Bulletin' _journal_volume 30 _journal_year 1995 _journal_page_first 549 _journal_page_last 561 _publ_section_title ; Charge balance in some BixSey phases through atomic structure determination and band structure calculations ; _database_code_amcsd 0014372 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Bi.755 Se.745' _cell_length_a 4.212 _cell_length_b 4.212 _cell_length_c 22.942 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 352.483 _exptl_crystal_density_diffrn 8.163 _symmetry_space_group_name_H-M 'P -3 m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' 'y,-x+y,-z' '-x,-x+y,-z' '-x+y,-x,z' '-x+y,y,z' '-x,-y,-z' 'y,x,-z' '-y,x-y,z' 'x,x-y,z' 'x-y,x,-z' 'x-y,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Bi1 0.33333 0.66667 0.04190 0.74000 0.02300 Se1* 0.33333 0.66667 0.04190 0.26000 0.02300 Se1 0.00000 0.00000 0.12790 1.00000 0.01300 Bi2 0.66667 0.33333 0.20410 1.00000 0.02300 Se2 0.33333 0.66667 0.27970 1.00000 0.01300 Bi 0.00000 0.00000 0.37270 1.00000 0.00900 Se3 0.66667 0.33333 0.44040 0.72000 0.02100 Bi3* 0.66667 0.33333 0.44040 0.28000 0.02100 loop_ _atom_site_aniso_label _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 Bi1 0.02400 0.02400 0.03700 0.01220 0.00000 0.00000 Se1' 0.02400 0.02400 0.03700 0.01220 0.00000 0.00000 Se1 0.01800 0.01800 0.00400 0.00900 0.00000 0.00000 Bi2 0.01700 0.01700 0.03500 0.00870 0.00000 0.00000 Se2 0.01200 0.01200 0.01400 0.00600 0.00000 0.00000 Bi 0.00900 0.00900 0.00700 0.00480 0.00000 0.00000 Se3 0.01900 0.01900 0.02500 0.00980 0.00000 0.00000 Bi3' 0.01900 0.01900 0.02500 0.00980 0.00000 0.00000