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#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'sm_isp_SD1812105-standardized_unitcell' _cell_length_a 6.078800 _cell_length_b 6.078800 _cell_length_c 7.182700 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 229.855080 _space_group_name_H-M_alt 'P -6' _space_group_IT_number 174 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x, y, -z' '-y, x-y, -z' '-x+y, -x, -z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol O1 1.0 0.119230 0.307370 0.324100 Uiso ? O Zn 1.0 0.003230 0.509170 0.500000 Uiso ? Zn O3 1.0 0.666667 0.333333 0.374300 Uiso ? O O2 1.0 0.333333 0.666667 0.200000 Uiso ? O V 1.0 0.000000 0.000000 0.254200 Uiso ? V O4 1.0 0.000000 0.000000 0.000000 Uiso ? O #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_2 _chemical_name_common 'sm_isp_SD1812105-published_cell' _cell_length_a 6.07877(8) _cell_length_b 6.07877(8) _cell_length_c 7.1827(2) _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 229.852809 _space_group_name_H-M_alt 'P -6' _space_group_IT_number 174 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x, y, -z' '-y, x-y, -z' '-x+y, -x, -z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Zn 1.0 0.3301(8) 0.1575(9) 0.000000 Uiso ? Zn V 1.0 0.333333 0.666667 0.7542(4) Uiso ? V O1 1.0 0.1452(14) -0.2141(11) 0.8241(7) Uiso ? O O2 1.0 0.000000 0.000000 0.300000 Uiso ? O O3 1.0 0.666667 0.333333 0.1257(13) Uiso ? O O4 1.0 0.333333 0.666667 0.500000 Uiso ? O #====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_3 _chemical_name_common 'sm_isp_SD1812105-niggli_reduced_cell' _cell_length_a 6.078800 _cell_length_b 6.078800 _cell_length_c 7.182700 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 229.855080 _space_group_name_H-M_alt 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol |
2Â¥2025-06-22 02:38:38














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