##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_NbCu3Se4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71044933 _cell_length_b 5.71044933 _cell_length_c 5.71044933 _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 NbCu3Se4 _chemical_formula_sum 'Nb1 Cu3 Se4' _cell_volume 186.213364459 _cell_formula_units_Z 1 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 Cu Cu1 1 0.500000 0.000000 0.000000 0 . 1 Cu Cu2 1 0.000000 0.000000 0.500000 0 . 1 Cu Cu3 1 0.000000 0.500000 0.000000 0 . 1 Se Se4 1 0.249497 0.249497 0.249497 0 . 1 Se Se5 1 0.750503 0.750503 0.249497 0 . 1 Se Se6 1 0.750503 0.249497 0.750503 0 . 1 Se Se7 1 0.249497 0.750503 0.750503 0 . 1 Nb Nb8 1 0.000000 0.000000 0.000000 0 . 1