data_Mg3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   149.55
_cell_angle_beta   129.07
_cell_angle_gamma   60.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Re
_chemical_formula_sum   'Mg3 Re1'
_cell_volume   71.64
_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  0.44  0.34  1.0
  Mg  Mg1  1  0.49  0.0  0.57  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.91  1.0

data_Mg3Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.89
_cell_length_c   5.68
_cell_angle_alpha   115.46
_cell_angle_beta   105.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Re
_chemical_formula_sum   'Mg3 Re1'
_cell_volume   71.64
_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  0.66  0.11  0.11  1.0
  Mg  Mg2  1  0.92  0.43  0.92  1.0
  Re  Re3  1  0.09  0.09  0.09  1.0

Mg Mg Mg Re
Mg Mg Mg Re 0 3 o o - 0 2 o o o 0 1 - o - 1 2 o o o 1 2 + o + 1 3 + o o 2 3 o o - 