# generated using pymatgen
data_CePS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55542957
_cell_length_b   5.65898542
_cell_length_c   17.06940239
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePS
_chemical_formula_sum   'Ce8 P8 S8'
_cell_volume   536.62949288
_cell_formula_units_Z   8
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
  Ce  Ce0  1  0.75000000  0.01252936  0.35071097  1.0
  Ce  Ce1  1  0.25000000  0.48747064  0.85071097  1.0
  Ce  Ce2  1  0.75000000  0.51252936  0.14928903  1.0
  Ce  Ce3  1  0.25000000  0.98747064  0.64928903  1.0
  Ce  Ce4  1  0.75000000  0.48811814  0.63705493  1.0
  Ce  Ce5  1  0.25000000  0.01188186  0.13705493  1.0
  Ce  Ce6  1  0.75000000  0.98811814  0.86294507  1.0
  Ce  Ce7  1  0.25000000  0.51188186  0.36294507  1.0
  P  P8  1  0.54726310  0.30913277  0.00273536  1.0
  P  P9  1  0.45273690  0.19086723  0.50273536  1.0
  P  P10  1  0.95273690  0.80913277  0.49726464  1.0
  P  P11  1  0.04726310  0.69086723  0.99726464  1.0
  P  P12  1  0.45273690  0.69086723  0.99726464  1.0
  P  P13  1  0.54726310  0.80913277  0.49726464  1.0
  P  P14  1  0.04726310  0.19086723  0.50273536  1.0
  P  P15  1  0.95273690  0.30913277  0.00273536  1.0
  S  S16  1  0.75000000  0.00852174  0.17992604  1.0
  S  S17  1  0.25000000  0.49147826  0.67992604  1.0
  S  S18  1  0.75000000  0.50852174  0.32007396  1.0
  S  S19  1  0.25000000  -0.00852174  0.82007396  1.0
  S  S20  1  0.75000000  0.49233627  0.81119396  1.0
  S  S21  1  0.25000000  0.00766373  0.31119396  1.0
  S  S22  1  0.75000000  0.99233627  0.68880604  1.0
  S  S23  1  0.25000000  0.50766373  0.18880604  1.0