data_CrPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   23.71
_cell_angle_alpha   91.09
_cell_angle_beta   91.09
_cell_angle_gamma   112.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPS4
_chemical_formula_sum   'Cr2 P2 S8'
_cell_volume   937.88
_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
  Cr  Cr0  1  0.25  0.25  0.08  1.0
  Cr  Cr1  1  0.75  0.75  0.08  1.0
  P  P2  1  0.7  0.29  0.03  1.0
  P  P3  1  0.3  0.71  0.12  1.0
  S  S4  1  0.4  0.12  0.0  1.0
  S  S5  1  0.13  0.41  0.16  1.0
  S  S6  1  0.11  0.9  0.13  1.0
  S  S7  1  0.89  0.1  0.03  1.0
  S  S8  1  0.63  0.38  0.12  1.0
  S  S9  1  0.37  0.62  0.04  1.0
  S  S10  1  0.87  0.59  0.0  1.0
  S  S11  1  0.6  0.88  0.16  1.0

Cr Cr P P S S S S S S S S 0 7 - o o 0 6 o - o 0 9 o o o 0 5 o o o 0 4 o o o 0 8 o o o 1 9 o o o 1 11 o o o 1 10 o o o 1 8 o o o 1 7 o + o 1 6 + o o 2 4 o o o 2 8 o o o 2 7 o o o 2 10 o o o 3 5 o o o 3 6 o o o 3 9 o o o 3 11 o o o 
data_CrPS4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   23.71
_cell_angle_alpha   91.09
_cell_angle_beta   91.09
_cell_angle_gamma   112.64
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrPS4
_chemical_formula_sum   'Cr2 P2 S8'
_cell_volume   937.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Cr  Cr0  2  0.25  0.25  1.0  1.0
  P  P1  2  0.3  0.71  0.04  1.0
  S  S2  2  0.11  0.9  0.05  1.0
  S  S3  2  0.13  0.41  0.08  1.0
  S  S4  2  0.37  0.62  0.96  1.0
  S  S5  2  0.4  0.12  0.92  1.0
