data_Mg3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Re
_chemical_formula_sum   'Mg6 Re2'
_cell_volume   144.09
_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
  Mg  Mg0  1  0.0  0.77  0.6  1.0
  Mg  Mg1  1  0.59  0.21  0.6  1.0
  Mg  Mg2  1  0.41  0.21  0.6  1.0
  Mg  Mg3  1  0.54  0.89  0.2  1.0
  Mg  Mg4  1  0.35  0.89  0.2  1.0
  Mg  Mg5  1  0.94  0.32  0.2  1.0
  Re  Re6  1  0.94  0.7  0.6  1.0
  Re  Re7  1  0.0  0.4  0.2  1.0

data_Mg3Re
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.8
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg3Re
_chemical_formula_sum   'Mg6 Re2'
_cell_volume   144.09
_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
  Mg  Mg0  2  0.2  0.12  0.16  1.0
  Mg  Mg1  2  0.2  0.53  0.73  1.0
  Mg  Mg2  2  0.2  0.93  0.16  1.0
  Re  Re3  2  0.2  0.47  0.65  1.0

Mg Mg Mg Mg Mg Mg Re Re