data_MgFeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.72
_cell_angle_alpha   103.14
_cell_angle_beta   103.14
_cell_angle_gamma   32.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeRe2
_chemical_formula_sum   'Mg1 Fe1 Re2'
_cell_volume   57.94
_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  Mg1  1  0.4  0.0  0.28  1.0
  Fe  Fe0  1  0.91  0.0  0.36  1.0
  Re  Re2  1  0.08  0.0  0.16  1.0
  Re  Re3  1  0.92  0.0  0.08  1.0

data_MgFeRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.72
_cell_length_c   4.86
_cell_angle_alpha   103.14
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeRe2
_chemical_formula_sum   'Mg1 Fe1 Re2'
_cell_volume   57.94
_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  0.28  0.4  1.0
  Fe  Fe1  1  0.0  0.36  0.91  1.0
  Re  Re2  1  0.0  0.08  0.92  1.0
  Re  Re3  1  0.0  0.16  0.08  1.0

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