data_[Mn8Nb3Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Nb  1.6000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7594]
_cell_length_b [4.7594]
_cell_length_c [7.8645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mn8Nb3Ir]
_chemical_formula_sum '[Mn8 Nb3 Ir1]'
_cell_volume [154.2818]
_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
[
  Mn  Mn0  3  0.1612  0.3225  0.7478  1.0
  Mn  Mn1  3  0.5063  0.0126  0.2528  1.0
  Mn  Mn2  1  0.3333  0.6667  0.0028  1.0
  Mn  Mn3  1  0.3333  0.6667  0.5013  1.0
  Nb  Nb4  1  0.0000  0.0000  0.0697  1.0
  Nb  Nb5  1  0.6667  0.3333  0.5578  1.0
  Nb  Nb6  1  0.6667  0.3333  0.9352  1.0
  Ir  Ir7  1  0.0000  0.0000  0.4313  1.0
]