data_[Nd6Os6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Os  2.2000  1.3000  0.6730
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2818]
_cell_length_b [4.2818]
_cell_length_c [34.2189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NdOsBr]
_chemical_formula_sum '[Nd6 Os6 Br6]'
_cell_volume [543.3059]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.0428  1.0
  Nd  Nd1  3  0.0000  0.0000  0.1613  1.0
  Os  Os2  3  0.0000  0.0000  0.4354  1.0
  Os  Os3  3  0.0000  0.0000  0.7687  1.0
  Br  Br4  3  0.0000  0.0000  0.3209  1.0
  Br  Br5  3  0.0000  0.0000  0.5498  1.0
]