data_[In4Cu4Si4Se12]
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
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6442]
_cell_length_b [13.0175]
_cell_length_c [10.4911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [InCuSiSe3]
_chemical_formula_sum '[In4 Cu4 Si4 Se12]'
_cell_volume [497.6798]
_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  0.0000  0.2154  0.7500  1
  Cu  Cu1  4  0.0000  0.1158  0.2500  1
  Si  Si2  4  0.0000  0.5000  0.0000  1
  Se  Se3  8  0.0000  0.1332  0.0221  1
  Se  Se4  4  0.0000  0.4721  0.2500  1
]