data_[In4Au2Se4]
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 [Pm]
_cell_length_a [4.6868]
_cell_length_b [9.2611]
_cell_length_c [20.4627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [In2AuSe2]
_chemical_formula_sum '[In4 Au2 Se4]'
_cell_volume [888.1840]
_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  0.2454  0.2518  0.5144  1
  In  In1  1  0.2984  0.5000  0.3585  1
  In  In2  1  0.8729  0.0000  0.5297  1
  Au  Au3  1  0.3892  0.0000  0.5934  1
  Au  Au4  1  0.7377  0.5000  0.6254  1
  Se  Se5  2  0.6748  0.2942  0.4296  1
  Se  Se6  1  0.2376  0.5000  0.5913  1
  Se  Se7  1  0.6409  0.0000  0.4136  1
]