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 [P2_1/m]
_cell_length_a [6.9440]
_cell_length_b [3.4827]
_cell_length_c [8.5618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CrSe3]
_chemical_formula_sum '[Cr2 Se6]'
_cell_volume [206.0925]
_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  0.3024  0.2500  0.3666  1.0
  Se  Se1  2  0.0542  0.7500  0.2527  1.0
  Se  Se2  2  0.3316  0.7500  0.5766  1.0
  Se  Se3  2  0.3567  0.7500  0.1559  1.0
]