data_[In2Cu4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.4126]
_cell_length_b [10.4813]
_cell_length_c [17.5186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InCu2Se3]
_chemical_formula_sum '[In2 Cu4 Se6]'
_cell_volume [1177.4806]
_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  0.0314  0.0000  0.5008  1
  Cu  Cu1  4  0.0278  0.3702  0.4922  1
  Se  Se2  4  0.2191  0.1971  0.5529  1
  Se  Se3  2  0.2186  0.5000  0.4091  1
]