data_[In5Cu1Se8]
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 [P-42m]
_cell_length_a [5.8902]
_cell_length_b [5.8902]
_cell_length_c [11.7594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [In5CuSe8]
_chemical_formula_sum '[In5 Cu1 Se8]'
_cell_volume [407.9916]
_cell_formula_units_Z [1]
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  0.5000  0.2617  1.0
  In  In1  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  1  0.5000  0.5000  0.5000  1.0
  Se  Se3  4  0.2458  0.2458  0.6054  1.0
  Se  Se4  4  0.2707  0.2707  0.1169  1.0
]