data_CrP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   23.55
_cell_angle_alpha   94.9
_cell_angle_beta   94.9
_cell_angle_gamma   94.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2S7
_chemical_formula_sum   'Cr1 P2 S7'
_cell_volume   929.55
_cell_formula_units_Z   1
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  0.49  0.51  0.08  1.0
  P  P1  1  0.66  0.96  0.05  1.0
  P  P2  1  0.04  0.34  0.1  1.0
  S  S3  1  0.53  0.19  0.01  1.0
  S  S4  1  0.81  0.47  0.14  1.0
  S  S5  1  0.14  0.49  0.03  1.0
  S  S6  1  0.32  0.37  0.15  1.0
  S  S7  1  0.63  0.68  0.0  1.0
  S  S8  1  0.51  0.86  0.12  1.0
  S  S9  1  0.99  0.01  0.08  1.0

Cr P P S S S S S S S 0 5 o o o 0 6 o o o 0 8 o o o 0 3 o o o 0 4 o o o 0 7 o o o 1 8 o o o 1 3 o + o 1 7 o o o 1 9 o + o 2 9 - o o 2 4 - o o 2 5 o o o 2 6 o o o 
data_CrP2S7
_symmetry_space_group_name_H-M   C2
_cell_length_a   8.56
_cell_length_b   9.3
_cell_length_c   23.55
_cell_angle_alpha   90.0
_cell_angle_beta   97.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   5
_chemical_formula_structural   CrP2S7
_chemical_formula_sum   'Cr2 P4 S14'
_cell_volume   1859.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, y, -z'
  3  'x+1/2, y+1/2, z'
  4  '-x+1/2, y+1/2, -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  0.0  0.51  0.0  1.0
  P  P1  4  0.19  0.15  0.02  1.0
  S  S2  4  0.14  0.33  0.06  1.0
  S  S3  4  0.16  0.53  0.92  1.0
  S  S4  4  0.18  0.68  0.05  1.0
  S  S5  2  0.0  0.01  0.0  1.0
