data_Cr2OsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   3.59
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   99.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2OsBr
_chemical_formula_sum   'Cr2 Os1 Br1'
_cell_volume   68.36
_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
  Cr  Cr1  1  0.65  0.79  0.31  1.0
  Cr  Cr2  1  0.39  0.0  0.49  1.0
  Os  Os3  1  0.76  0.79  0.54  1.0
  Br  Br0  1  0.42  0.0  0.5  1.0

data_Cr2OsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.59
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   99.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2OsBr
_chemical_formula_sum   'Cr2 Os1 Br1'
_cell_volume   68.36
_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
  Cr  Cr0  1  0.39  0.0  0.49  1.0
  Cr  Cr1  1  0.65  0.79  0.31  1.0
  Os  Os2  1  0.76  0.79  0.54  1.0
  Br  Br3  1  0.42  0.0  0.5  1.0

Cr Cr Os Br
Cr Cr Os Br 0 3 o + o 0 1 o + o 0 2 o o o 1 3 o o o 1 2 o - o 2 3 o + o 