data_MgRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2
_chemical_formula_sum   'Mg1 Re2'
_cell_volume   48.21
_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  0.41  0.82  0.51  1.0
  Re  Re2  1  0.0  0.63  0.44  1.0

data_MgRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRe2
_chemical_formula_sum   'Mg1 Re2'
_cell_volume   48.21
_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  0.0  0.63  0.44  1.0
  Re  Re2  1  0.41  0.82  0.51  1.0

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