data_MgRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   139.28
_cell_angle_beta   139.28
_cell_angle_gamma   58.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe4
_chemical_formula_sum   'Mg1 Re4'
_cell_volume   93.97
_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
  Re  Re1  1  0.11  0.0  0.64  1.0
  Re  Re2  1  0.0  0.11  0.64  1.0
  Re  Re3  1  0.0  0.0  0.53  1.0
  Re  Re4  1  0.0  0.0  0.03  1.0

data_MgRe4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   119.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgRe4
_chemical_formula_sum   'Mg2 Re8'
_cell_volume   187.95
_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
  Re  Re1  4  0.05  0.05  0.47  1.0
  Re  Re2  2  0.0  0.0  0.47  1.0
  Re  Re3  2  0.0  0.0  0.97  1.0

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