data_CrRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   3.26
_cell_angle_alpha   105.91
_cell_angle_beta   105.91
_cell_angle_gamma   108.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRuBr2
_chemical_formula_sum   'Cr1 Ru1 Br2'
_cell_volume   72.96
_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
  Ru  Ru3  1  0.02  0.0  0.0  1.0
  Br  Br0  1  0.51  0.1  0.0  1.0
  Br  Br1  1  0.51  0.9  0.0  1.0

data_CrRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   108.39
_cell_angle_beta   105.91
_cell_angle_gamma   105.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRuBr2
_chemical_formula_sum   'Cr1 Ru1 Br2'
_cell_volume   72.96
_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
  Ru  Ru1  1  0.0  0.02  0.0  1.0
  Br  Br2  1  -0.0  0.51  0.9  1.0
  Br  Br3  1  -0.0  0.51  0.1  1.0

Cr Ru Br Br