data_[In4Au4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9766]
_cell_length_b [4.2881]
_cell_length_c [16.1996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InAuSe2]
_chemical_formula_sum '[In4 Au4 Se8]'
_cell_volume [480.9672]
_cell_formula_units_Z [4]
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  4  0.1467  0.5465  0.4128  1.0
  Au  Au1  4  0.4699  0.1665  0.6152  1.0
  Se  Se2  4  0.2154  0.0473  0.3232  1.0
  Se  Se3  4  0.2334  0.5864  0.5770  1.0
]