data_[Nd12Ir4Se2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3800]
_cell_length_b [12.7761]
_cell_length_c [7.9891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Ir2SeBr3]
_chemical_formula_sum '[Nd12 Ir4 Se2 Br6]'
_cell_volume [716.8422]
_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
[
  Nd  Nd0  8  0.2458  0.1782  0.2004  1
  Nd  Nd1  4  0.2098  0.5000  0.1992  1
  Ir  Ir2  4  0.0000  0.3328  0.0000  1
  Se  Se3  2  0.0000  0.0000  0.0000  1
  Br  Br4  4  0.0000  0.1614  0.5000  1
  Br  Br5  2  0.0000  0.5000  0.5000  1
]