data_Sr2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   129.88
_cell_angle_beta   129.88
_cell_angle_gamma   73.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ReB
_chemical_formula_sum   'Sr2 Re1 B1'
_cell_volume   85.08
_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
  Sr  Sr2  1  0.0  0.0  0.24  1.0
  Sr  Sr3  1  0.0  0.24  0.12  1.0
  Re  Re1  1  0.24  0.0  0.12  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sr2ReB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   5.29
_cell_angle_alpha   115.06
_cell_angle_beta   115.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ReB
_chemical_formula_sum   'Sr2 Re1 B1'
_cell_volume   85.08
_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
  Sr  Sr0  1  0.24  0.24  0.24  1.0
  Sr  Sr1  1  0.88  0.12  0.88  1.0
  Re  Re2  1  0.12  0.88  0.88  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Sr Sr Re B
Sr Sr Re B 0 3 o o o 1 3 o o o 2 3 o o o 