data_[Cr2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6419]
_cell_length_b [17.5645]
_cell_length_c [17.5645]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrSe3]
_chemical_formula_sum '[Cr2 Se6]'
_cell_volume [1507.4041]
_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  0.2981  0.9794  0.4982  1
  Cr  Cr1  1  0.7981  0.0224  0.5150  1
  Se  Se2  1  0.0007  0.9529  0.5743  1
  Se  Se3  1  0.1196  0.0547  0.4321  1
  Se  Se4  1  0.4119  0.8317  0.4244  1
  Se  Se5  1  0.5008  0.0735  0.6215  1
  Se  Se6  1  0.6195  0.9199  0.3793  1
  Se  Se7  1  0.9120  0.1656  0.5552  1
]