# generated using pymatgen data_Ca3Sn2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96641300 _cell_length_b 5.04209600 _cell_length_c 23.47872800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Sn2S7 _chemical_formula_sum 'Ca6 Sn4 S14' _cell_volume 587.93390642 _cell_formula_units_Z 2 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_occupancy Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0 Ca Ca2 1 0.50000000 0.50000000 0.32724400 1.0 Ca Ca3 1 0.50000000 0.50000000 0.67275600 1.0 Ca Ca4 1 0.00000000 0.00000000 0.16951600 1.0 Ca Ca5 1 0.00000000 0.00000000 0.83048400 1.0 Sn Sn6 1 0.50000000 0.50000000 0.11085400 1.0 Sn Sn7 1 0.50000000 0.50000000 0.88914600 1.0 Sn Sn8 1 0.00000000 0.00000000 0.38696700 1.0 Sn Sn9 1 0.00000000 0.00000000 0.61303300 1.0 S S10 1 0.50000000 0.50000000 0.00000000 1.0 S S11 1 0.00000000 0.00000000 0.50000000 1.0 S S12 1 0.50000000 0.50000000 0.21253100 1.0 S S13 1 0.50000000 0.50000000 0.78746900 1.0 S S14 1 0.00000000 0.00000000 0.28425700 1.0 S S15 1 0.00000000 0.00000000 0.71574300 1.0 S S16 1 0.50000000 0.00000000 0.08862500 1.0 S S17 1 0.50000000 0.00000000 0.91137500 1.0 S S18 1 0.00000000 0.50000000 0.08777500 1.0 S S19 1 0.00000000 0.50000000 0.91222500 1.0 S S20 1 0.00000000 0.50000000 0.40169800 1.0 S S21 1 0.00000000 0.50000000 0.59830200 1.0 S S22 1 0.50000000 0.00000000 0.41146400 1.0 S S23 1 0.50000000 0.00000000 0.58853600 1.0