##CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving and # transmission. # # For information on this file format, follow the CIF links at # http://www.iucr.org ########################################################################## data_CaSc2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16290884 _cell_length_b 9.53553997 _cell_length_c 11.18674332 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _chemical_name_systematic 'Generated by pymatgen' _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSc2O4 _chemical_formula_sum 'Ca4 Sc8 O16' _cell_volume 337.392667004 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens _atom_site_B_iso_or_equiv _atom_site_occupancy O O1 1 0.250000 0.080154 0.075360 0 . 1 O O2 1 0.750000 0.919846 0.924640 0 . 1 O O3 1 0.250000 0.580154 0.424640 0 . 1 O O4 1 0.750000 0.419846 0.575360 0 . 1 O O5 1 0.250000 0.977187 0.715996 0 . 1 O O6 1 0.750000 0.022813 0.284004 0 . 1 O O7 1 0.250000 0.477187 0.784004 0 . 1 O O8 1 0.750000 0.522813 0.215996 0 . 1 O O9 1 0.250000 0.376867 0.024394 0 . 1 O O10 1 0.750000 0.623133 0.975606 0 . 1 O O11 1 0.250000 0.876867 0.475606 0 . 1 O O12 1 0.750000 0.123133 0.524394 0 . 1 O O13 1 0.750000 0.207230 0.828487 0 . 1 O O14 1 0.250000 0.792770 0.171513 0 . 1 O O15 1 0.750000 0.707230 0.671513 0 . 1 O O16 1 0.250000 0.292770 0.328487 0 . 1 Ca Ca17 1 0.750000 0.755889 0.347810 0 . 1 Ca Ca18 1 0.250000 0.244111 0.652190 0 . 1 Ca Ca19 1 0.750000 0.255889 0.152190 0 . 1 Ca Ca20 1 0.250000 0.744111 0.847810 0 . 1 Sc Sc21 1 0.250000 0.080232 0.392867 0 . 1 Sc Sc22 1 0.750000 0.919768 0.607133 0 . 1 Sc Sc23 1 0.250000 0.580232 0.107133 0 . 1 Sc Sc24 1 0.750000 0.419768 0.892867 0 . 1 Sc Sc25 1 0.750000 0.430155 0.387575 0 . 1 Sc Sc26 1 0.250000 0.569845 0.612425 0 . 1 Sc Sc27 1 0.750000 0.930155 0.112425 0 . 1 Sc Sc28 1 0.250000 0.069845 0.887575 0 . 1