data_[Cr2P4S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.5757]
_cell_length_b [9.4186]
_cell_length_c [6.8696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CrP2S7]
_chemical_formula_sum '[Cr2 P4 S14]'
_cell_volume [551.1537]
_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  2  0.0000  0.4916  0.0000  1.0
  P  P1  4  0.1942  0.8497  0.0735  1.0
  S  S2  4  0.1369  0.6691  0.2091  1.0
  S  S3  4  0.1595  0.4734  0.7423  1.0
  S  S4  4  0.1812  0.3275  0.1610  1.0
  S  S5  2  0.0000  0.9886  0.0000  1.0
]