data_[Cr2In2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.5693]
_cell_length_b [3.6643]
_cell_length_c [5.1051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CrInSe2]
_chemical_formula_sum '[Cr2 In2 Se4]'
_cell_volume [211.7549]
_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  0.4232  0.0000  0.5269  1
  In  In1  2  0.2664  0.0000  0.8665  1
  Se  Se2  2  0.0279  0.0000  0.8038  1
  Se  Se3  2  0.2825  0.5000  0.3027  1
]