data_Zr2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   26.04
_cell_angle_beta   26.04
_cell_angle_gamma   26.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ReB
_chemical_formula_sum   'Zr2 Re1 B1'
_cell_volume   67.14
_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
  Zr  Zr2  1  0.0  0.0  0.62  1.0
  Zr  Zr3  1  0.0  0.0  0.64  1.0
  Re  Re1  1  0.0  0.0  0.63  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zr2ReB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.73
_cell_length_b   3.31
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   105.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2ReB
_chemical_formula_sum   'Zr4 Re2 B2'
_cell_volume   134.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.36  1.0
  Zr  Zr1  2  0.0  0.0  0.38  1.0
  Re  Re2  2  0.0  0.0  0.37  1.0
  B  B3  2  0.0  0.0  0.0  1.0

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