data_[In2Fe2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6615]
_cell_length_b [3.5060]
_cell_length_c [6.2006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InFeSe2]
_chemical_formula_sum '[In2 Fe2 Se4]'
_cell_volume [192.6913]
_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
[
  In  In0  2  0.1749  0.0000  0.6223  1
  Fe  Fe1  2  0.4419  0.0000  0.6258  1
  Se  Se2  2  0.0166  0.0000  0.9103  1
  Se  Se3  2  0.3666  0.5000  0.3416  1
]