data_ZrRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   6.91
_cell_angle_alpha   108.92
_cell_angle_beta   108.92
_cell_angle_gamma   34.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe
_chemical_formula_sum   'Zr3 Re3'
_cell_volume   108.86
_cell_formula_units_Z   3
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  Zr3  1  0.99  0.0  0.24  1.0
  Zr  Zr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.02  0.0  0.26  1.0
  Re  Re0  1  0.95  0.0  0.2  1.0
  Re  Re1  1  0.83  0.0  0.25  1.0
  Re  Re2  1  0.06  0.0  0.3  1.0

data_ZrRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.43
_cell_length_c   6.91
_cell_angle_alpha   108.92
_cell_angle_beta   90.0
_cell_angle_gamma   107.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe
_chemical_formula_sum   'Zr3 Re3'
_cell_volume   108.86
_cell_formula_units_Z   3
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  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.01  0.76  1.0
  Zr  Zr2  1  0.0  0.98  0.74  1.0
  Re  Re3  1  0.0  0.05  0.8  1.0
  Re  Re4  1  0.0  0.17  0.75  1.0
  Re  Re5  1  0.0  0.94  0.7  1.0

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