data_[Cr2H2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6657]
_cell_length_b [3.3721]
_cell_length_c [6.5653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CrHS2]
_chemical_formula_sum '[Cr2 H2 S4]'
_cell_volume [121.0092]
_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  0.3063  0.7500  0.9898  1.0
  H  H1  2  0.2283  0.2500  0.3870  1.0
  S  S2  2  0.1391  0.2500  0.1704  1.0
  S  S3  2  0.3421  0.2500  0.7598  1.0
]