data_[Nb12Re4B28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Re  1.9000  1.3500  0.7125
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3231]
_cell_length_b [14.4580]
_cell_length_c [8.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nb3ReB7]
_chemical_formula_sum '[Nb12 Re4 B28]'
_cell_volume [431.0323]
_cell_formula_units_Z [4]
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  8  0.0000  0.1078  0.0529  1
  Nb  Nb1  4  0.0000  0.2506  0.7500  1
  Re  Re2  4  0.0000  0.0479  0.7500  1
  B  B3  8  0.0000  0.2719  0.0330  1
  B  B4  8  0.0000  0.3655  0.1502  1
  B  B5  8  0.0000  0.4867  0.0921  1
  B  B6  4  0.0000  0.4299  0.7500  1
]