data_[Cr2H2Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.1335]
_cell_length_b [5.7614]
_cell_length_c [9.2785]
_cell_angle_alpha [93.5397]
_cell_angle_beta [97.0494]
_cell_angle_gamma [90.0035]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrHSe2]
_chemical_formula_sum '[Cr2 H2 Se4]'
_cell_volume [165.9172]
_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  1  0.0002  0.3217  0.6985  1.0
  Cr  Cr1  1  0.5065  0.9428  0.7156  1.0
  H  H2  1  0.1974  0.6576  0.2414  1.0
  H  H3  1  0.2988  0.6281  0.1732  1.0
  Se  Se4  1  0.0736  0.0744  0.8999  1.0
  Se  Se5  1  0.4332  0.1903  0.5141  1.0
  Se  Se6  1  0.5557  0.5741  0.8508  1.0
  Se  Se7  1  0.9510  0.6904  0.5632  1.0
]