# generated using pymatgen
data_CoPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77042499
_cell_length_b   9.99286737
_cell_length_c   6.85962210
_cell_angle_alpha   90.00000000
_cell_angle_beta   106.33656834
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPS3
_chemical_formula_sum   'Co4 P4 S12'
_cell_volume   379.57718807
_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_occupancy
  Co  Co0  1  0.50000000  0.16671600  0.50000000  1
  Co  Co1  1  0.50000000  0.83328400  0.50000000  1
  Co  Co2  1  0.00000000  0.66666700  0.50000000  1
  Co  Co3  1  0.00000000  0.33328400  0.50000000  1
  P  P4  1  0.94434500  0.00000000  0.33567900  1
  P  P5  1  0.05565500  0.00000000  0.66432100  1
  P  P6  1  0.44434500  0.50000000  0.33567900  1
  P  P7  1  0.55565500  0.50000000  0.66432100  1
  S  S8  1  0.74995600  0.17734300  0.28260700  1
  S  S9  1  0.25004400  0.17734300  0.71739300  1
  S  S10  1  0.71890000  0.00000000  0.71815300  1
  S  S11  1  0.28110000  0.00000000  0.28184700  1
  S  S12  1  0.74995600  0.82265700  0.28260700  1
  S  S13  1  0.25004400  0.82265700  0.71739300  1
  S  S14  1  0.24995600  0.67734300  0.28260700  1
  S  S15  1  0.75004400  0.67734300  0.71739300  1
  S  S16  1  0.21890000  0.50000000  0.71815300  1
  S  S17  1  0.78110000  0.50000000  0.28184700  1
  S  S18  1  0.24995600  0.32265700  0.28260700  1
  S  S19  1  0.75004400  0.32265700  0.71739300  1
