data_[Nb4In2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8060]
_cell_length_b [3.4485]
_cell_length_c [19.1422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2InSe6]
_chemical_formula_sum '[Nb4 In2 Se12]'
_cell_volume [1307.4448]
_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
[
  Nb  Nb0  4  0.1515  0.0000  0.5253  1
  In  In1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.0898  0.5000  0.6082  1
  Se  Se3  4  0.1144  0.5000  0.4260  1
  Se  Se4  4  0.2426  0.5000  0.5717  1
]