data_[In2Au2Se4]
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 [C2]
_cell_length_a [5.7011]
_cell_length_b [6.3969]
_cell_length_c [6.2652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [InAuSe2]
_chemical_formula_sum '[In2 Au2 Se4]'
_cell_volume [228.4844]
_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  0.0000  0.1081  0.0000  1.0
  Au  Au1  2  0.0000  0.8262  0.5000  1.0
  Se  Se2  4  0.1894  0.4146  0.7556  1.0
]