data_[Cr1P1H1S1]
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
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.0325]
_cell_length_b [4.2048]
_cell_length_c [4.3440]
_cell_angle_alpha [71.5419]
_cell_angle_beta [80.1962]
_cell_angle_gamma [70.3249]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrPHS]
_chemical_formula_sum '[Cr1 P1 H1 S1]'
_cell_volume [49.3481]
_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  0.2059  0.8505  0.6718  1
  P  P1  1  0.7816  0.9084  0.2703  1
  H  H2  1  0.9641  0.6234  0.0986  1
  S  S3  1  0.4963  0.2551  0.7556  1
]