data_ZrRe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   95.75
_cell_angle_beta   95.75
_cell_angle_gamma   143.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe8
_chemical_formula_sum   'Zr1 Re8'
_cell_volume   142.74
_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  Zr8  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.54  0.0  0.0  1.0
  Re  Re1  1  0.92  0.0  0.0  1.0
  Re  Re2  1  0.0  0.54  0.0  1.0
  Re  Re3  1  0.53  0.53  0.99  1.0
  Re  Re4  1  0.47  0.53  0.99  1.0
  Re  Re5  1  0.0  0.92  0.0  1.0
  Re  Re6  1  0.53  0.47  0.99  1.0
  Re  Re7  1  0.7  0.7  0.0  1.0

data_ZrRe8
_symmetry_space_group_name_H-M   Fmm2
_cell_length_a   11.96
_cell_length_b   11.96
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   42
_chemical_formula_structural   ZrRe8
_chemical_formula_sum   'Zr4 Re32'
_cell_volume   570.98
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
  9  'x+1/2, y, z+1/2'
  10  '-x+1/2, -y, z+1/2'
  11  '-x+1/2, y, z+1/2'
  12  'x+1/2, -y, z+1/2'
  13  'x+1/2, y+1/2, z'
  14  '-x+1/2, -y+1/2, z'
  15  '-x+1/2, y+1/2, z'
  16  '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  0.0  0.0  0.0  1.0
  Re  Re1  8  0.0  0.03  0.5  1.0
  Re  Re2  8  0.0  0.04  0.96  1.0
  Re  Re3  8  0.0  0.23  0.77  1.0
  Re  Re4  4  0.0  0.0  0.53  1.0
  Re  Re5  4  0.0  0.0  0.7  1.0

Zr Re Re Re Re Re Re Re Re
Zr Re Re Re Re Re Re Re Re 0 2 - o o 0 6 o - o 1 3 o - o 1 3 + o o 1 2 o o o 3 6 o o o 4 5 o o o 4 7 o o o 4 8 o o + 