data_[Nb4Ir1Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0787]
_cell_length_b [7.6802]
_cell_length_c [9.1925]
_cell_angle_alpha [65.8424]
_cell_angle_beta [70.7369]
_cell_angle_gamma [88.2712]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb4IrSe10]
_chemical_formula_sum '[Nb4 Ir1 Se10]'
_cell_volume [366.9003]
_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
[
  Nb  Nb0  2  0.2403  0.4015  0.0981  1.0
  Nb  Nb1  2  0.3241  0.7988  0.7064  1.0
  Ir  Ir2  1  0.0000  0.0000  0.5000  1.0
  Se  Se3  2  0.0610  0.7398  0.0010  1.0
  Se  Se4  2  0.0920  0.6520  0.5967  1.0
  Se  Se5  2  0.2850  0.1498  0.5797  1.0
  Se  Se6  2  0.3312  0.0576  0.2220  1.0
  Se  Se7  2  0.4935  0.5456  0.2044  1.0
]