data_[In4Ni8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.9017]
_cell_length_b [11.9965]
_cell_length_c [6.8137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [InNi2Se3]
_chemical_formula_sum '[In4 Ni8 Se12]'
_cell_volume [534.6684]
_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  0.1405  0.4078  0.8993  1.0
  Ni  Ni1  4  0.1251  0.9173  0.3816  1.0
  Ni  Ni2  4  0.1365  0.2452  0.3817  1.0
  Se  Se3  4  0.0496  0.0823  0.5220  1.0
  Se  Se4  4  0.4811  0.1017  0.9819  1.0
  Se  Se5  4  0.4863  0.7258  0.0235  1.0
]