data_CrP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.54
_cell_angle_alpha   94.84
_cell_angle_beta   94.84
_cell_angle_gamma   95.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2S7
_chemical_formula_sum   'Cr1 P2 S7'
_cell_volume   263.63
_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  0.29  0.07  0.0  1.0
  P  P1  1  0.14  0.43  0.99  1.0
  P  P2  1  0.61  0.43  0.5  1.0
  S  S3  1  0.71  0.62  0.1  1.0
  S  S4  1  0.33  0.4  0.42  1.0
  S  S5  1  0.04  0.26  0.72  1.0
  S  S6  1  0.29  0.41  0.0  1.0
  S  S7  1  0.72  0.26  0.76  1.0
  S  S8  1  0.43  0.4  0.06  1.0
  S  S9  1  0.05  0.62  0.38  1.0

data_CrP2S7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.54
_cell_angle_alpha   94.84
_cell_angle_beta   94.84
_cell_angle_gamma   95.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrP2S7
_chemical_formula_sum   'Cr1 P2 S7'
_cell_volume   263.63
_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  0.29  0.07  0.0  1.0
  P  P1  1  0.14  0.43  0.99  1.0
  P  P2  1  0.61  0.43  0.5  1.0
  S  S3  1  0.04  0.26  0.72  1.0
  S  S4  1  0.05  0.62  0.38  1.0
  S  S5  1  0.29  0.41  0.0  1.0
  S  S6  1  0.33  0.4  0.42  1.0
  S  S7  1  0.43  0.4  0.06  1.0
  S  S8  1  0.71  0.62  0.1  1.0
  S  S9  1  0.72  0.26  0.76  1.0

Cr P P S S S S S S S