data_Mg2ReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   137.0
_cell_angle_beta   137.0
_cell_angle_gamma   62.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ReOs
_chemical_formula_sum   'Mg2 Re1 Os1'
_cell_volume   63.63
_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  0.9  0.0  0.21  1.0
  Mg  Mg1  1  0.0  0.9  0.21  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.0  0.42  1.0

data_Mg2ReOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   121.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2ReOs
_chemical_formula_sum   'Mg4 Re2 Os2'
_cell_volume   127.26
_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  4  0.05  0.95  0.32  1.0
  Re  Re1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.0  0.0  0.42  1.0

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