data_CrOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   3.89
_cell_angle_alpha   90.7
_cell_angle_beta   90.7
_cell_angle_gamma   23.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrOsBr2
_chemical_formula_sum   'Cr1 Os1 Br2'
_cell_volume   91.23
_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  Cr2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.54  0.0  0.95  1.0
  Br  Br0  1  0.31  0.0  0.03  1.0
  Br  Br1  1  0.77  0.0  0.86  1.0

data_CrOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.89
_cell_length_c   7.72
_cell_angle_alpha   90.7
_cell_angle_beta   101.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrOsBr2
_chemical_formula_sum   'Cr1 Os1 Br2'
_cell_volume   91.23
_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  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.95  0.54  1.0
  Br  Br2  1  0.0  0.03  0.31  1.0
  Br  Br3  1  0.0  0.86  0.77  1.0

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