# generated using pymatgen
data_Co2PS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43124802
_cell_length_b   5.46365694
_cell_length_c   5.48433863
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.34109717
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2PS3
_chemical_formula_sum   'Co4 P2 S6'
_cell_volume   162.74199076
_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
  Co  Co0  1  0.49642700  0.50096200  0.24849100  1
  Co  Co1  1  0.50357300  0.00096200  0.75150900  1
  Co  Co2  1  0.99911000  0.49732000  0.75453000  1
  Co  Co3  1  0.00089000  0.99732000  0.24547000  1
  P  P4  1  0.88762600  0.11533100  0.86698700  1
  P  P5  1  0.11237400  0.61533100  0.13301300  1
  S  S6  1  0.61697600  0.88646700  0.36219300  1
  S  S7  1  0.38302400  0.38646700  0.63780700  1
  S  S8  1  0.11153200  0.88659700  0.63735500  1
  S  S9  1  0.88846800  0.38659700  0.36264500  1
  S  S10  1  0.38271200  0.11332300  0.13643800  1
  S  S11  1  0.61728800  0.61332300  0.86356200  1
