data_Mg3Re2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.71
_cell_length_b   11.71
_cell_length_c   11.71
_cell_angle_alpha   14.05
_cell_angle_beta   14.05
_cell_angle_gamma   14.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Re2
_chemical_formula_sum   'Mg3 Re2'
_cell_volume   82.33
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.06  1.0
  Mg  Mg2  1  0.0  0.0  0.71  1.0
  Re  Re3  1  0.0  0.0  0.88  1.0
  Re  Re4  1  0.0  0.0  0.9  1.0

data_Mg3Re2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   2.86
_cell_length_c   11.71
_cell_angle_alpha   90.0
_cell_angle_beta   98.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg3Re2
_chemical_formula_sum   'Mg6 Re4'
_cell_volume   164.65
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.0  0.0  0.29  1.0
  Mg  Mg2  2  0.0  0.0  0.94  1.0
  Re  Re3  2  0.0  0.0  0.1  1.0
  Re  Re4  2  0.0  0.0  0.12  1.0

Mg Mg Mg Re Re
Mg Mg Mg Re Re 0 1 o o o 2 4 o o o 2 3 o o o 3 4 o o o 