data_[Cr2Se4]
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 [Pm]
_cell_length_a [16.9201]
_cell_length_b [4.8313]
_cell_length_c [16.9201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CrSe2]
_chemical_formula_sum '[Cr2 Se4]'
_cell_volume [1197.8351]
_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  0.4652  0.5000  0.0261  1
  Cr  Cr1  1  0.5606  0.0000  0.0232  1
  Se  Se2  2  0.4396  0.2500  0.8847  1
  Se  Se3  1  0.4669  0.0000  0.0933  1
  Se  Se4  1  0.6280  0.5000  0.0881  1
]