data_Sc2ReOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.39
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   98.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ReOs
_chemical_formula_sum   'Sc2 Re1 Os1'
_cell_volume   67.32
_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
  Sc  Sc2  1  0.97  0.2  0.34  1.0
  Sc  Sc3  1  0.16  0.2  0.98  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Os  Os0  1  0.07  0.0  0.66  1.0

data_Sc2ReOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.39
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   98.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ReOs
_chemical_formula_sum   'Sc2 Re1 Os1'
_cell_volume   67.32
_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
  Sc  Sc0  1  0.16  0.2  0.98  1.0
  Sc  Sc1  1  0.97  0.2  0.34  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.07  0.0  0.66  1.0

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