data_[Re4B8Mo8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [5.9717]
_cell_length_b [5.9717]
_cell_length_c [6.4110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Re(BMo)2]
_chemical_formula_sum '[Re4 B8 Mo8]'
_cell_volume [228.6227]
_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
[
  Re  Re0  4  0.0000  0.0000  0.2770  1.0
  B  B1  8  0.1162  0.3838  0.2500  1.0
  Mo  Mo2  8  0.1609  0.6810  0.0000  1.0
]