data_In2ReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   4.61
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   93.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2ReOs
_chemical_formula_sum   'In2 Re1 Os1'
_cell_volume   70.8
_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
  In  In0  1  0.12  0.31  0.31  1.0
  In  In1  1  0.54  0.31  0.89  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.33  0.0  0.6  1.0

data_In2ReOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.61
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   93.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2ReOs
_chemical_formula_sum   'In2 Re1 Os1'
_cell_volume   70.8
_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
  In  In0  1  0.12  0.31  0.31  1.0
  In  In1  1  0.54  0.31  0.89  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.33  0.0  0.6  1.0

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