data_[Sc12Re4B28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Re  1.9000  1.3500  0.7125
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3647]
_cell_length_b [14.9776]
_cell_length_c [9.0624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc3ReB7]
_chemical_formula_sum '[Sc12 Re4 B28]'
_cell_volume [456.6986]
_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
[
  Sc  Sc0  8  0.0000  0.1066  0.0570  1
  Sc  Sc1  4  0.0000  0.2450  0.7500  1
  Re  Re2  4  0.0000  0.0510  0.7500  1
  B  B3  8  0.0000  0.2715  0.0323  1
  B  B4  8  0.0000  0.3654  0.1486  1
  B  B5  8  0.0000  0.4830  0.0919  1
  B  B6  4  0.0000  0.4451  0.7500  1
]