data_ScRe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   146.19
_cell_angle_beta   124.35
_cell_angle_gamma   66.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2B
_chemical_formula_sum   'Sc1 Re2 B1'
_cell_volume   56.36
_cell_formula_units_Z   1
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  Sc3  1  0.0  0.0  0.17  1.0
  Re  Re1  1  0.45  0.0  0.62  1.0
  Re  Re2  1  0.0  0.33  0.55  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ScRe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.66
_cell_length_c   4.99
_cell_angle_alpha   117.82
_cell_angle_beta   106.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2B
_chemical_formula_sum   'Sc1 Re2 B1'
_cell_volume   56.36
_cell_formula_units_Z   1
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  1  0.0  0.17  0.17  1.0
  Re  Re1  1  0.0  0.62  0.17  1.0
  Re  Re2  1  0.67  0.22  0.22  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Sc Re Re B
Sc Re Re B 0 3 o o o 0 1 o o o 0 1 - o - 0 2 o o o 1 3 o o o 1 3 + o + 1 2 o o o 