data_Zr2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   7.18
_cell_angle_alpha   110.6
_cell_angle_beta   110.6
_cell_angle_gamma   33.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Re
_chemical_formula_sum   'Zr4 Re2'
_cell_volume   118.91
_cell_formula_units_Z   2
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  0.29  0.0  0.04  1.0
  Zr  Zr3  1  0.83  0.0  0.48  1.0
  Zr  Zr4  1  0.35  0.0  0.2  1.0
  Zr  Zr5  1  0.9  0.0  0.64  1.0
  Re  Re0  1  0.47  0.0  0.2  1.0
  Re  Re1  1  0.71  0.0  0.48  1.0

data_Zr2Re
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.29
_cell_length_b   5.66
_cell_length_c   7.18
_cell_angle_alpha   110.6
_cell_angle_beta   90.0
_cell_angle_gamma   106.9
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2Re
_chemical_formula_sum   'Zr4 Re2'
_cell_volume   118.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Zr0  2  0.0  0.24  0.64  1.0
  Zr  Zr1  2  0.0  0.3  0.8  1.0
  Re  Re2  2  0.0  0.12  0.64  1.0

Zr Zr Zr Zr Re Re
Zr Zr Zr Zr Re Re 0 4 o o o 0 2 o o o 1 5 o o o 1 3 o o o 2 4 o o o 3 5 o o o 