data_Mg2ScRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScRe
_chemical_formula_sum   'Mg2 Sc1 Re1'
_cell_volume   74.86
_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  0.7  0.0  0.7  1.0
  Mg  Mg1  1  0.7  0.0  0.15  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.0  0.92  1.0

data_Mg2ScRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScRe
_chemical_formula_sum   'Mg2 Sc1 Re1'
_cell_volume   74.86
_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  0.7  0.0  0.15  1.0
  Mg  Mg1  1  0.7  0.0  0.7  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.92  1.0

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