data_Zr2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ReB
_chemical_formula_sum   'Zr2 Re1 B1'
_cell_volume   66.03
_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  0.23  0.0  0.66  1.0
  Zr  Zr3  1  0.0  0.23  0.66  1.0
  Re  Re1  1  0.23  0.23  0.0  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   6.31
_cell_length_b   6.31
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2ReB
_chemical_formula_sum   'Zr4 Re2 B2'
_cell_volume   132.06
_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  4  0.12  0.12  0.66  1.0
  Re  Re1  2  0.23  0.0  0.0  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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