data_[Cr10In2Se16]
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 [C2/m]
_cell_length_a [18.9937]
_cell_length_b [3.6714]
_cell_length_c [9.0146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cr5InSe8]
_chemical_formula_sum '[Cr10 In2 Se16]'
_cell_volume [606.6219]
_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  4  0.1572  0.5000  0.4736  1.0
  Cr  Cr1  4  0.2039  0.5000  0.8340  1.0
  Cr  Cr2  2  0.0000  0.0000  0.5000  1.0
  In  In3  2  0.0000  0.5000  0.0000  1.0
  Se  Se4  4  0.0754  0.5000  0.6538  1.0
  Se  Se5  4  0.0833  0.0000  0.3206  1.0
  Se  Se6  4  0.1702  0.0000  0.9906  1.0
  Se  Se7  4  0.2378  0.0000  0.6551  1.0
]