data_CuRuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   150.91
_cell_angle_beta   150.91
_cell_angle_gamma   41.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRuBr
_chemical_formula_sum   'Cu1 Ru1 Br1'
_cell_volume   51.65
_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
  Cu  Cu1  1  0.0  0.0  0.43  1.0
  Ru  Ru2  1  0.0  0.0  0.54  1.0
  Br  Br0  1  0.0  0.0  0.31  1.0

data_CuRuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   110.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuRuBr
_chemical_formula_sum   'Cu2 Ru2 Br2'
_cell_volume   103.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cu  Cu0  2  0.0  0.0  0.57  1.0
  Ru  Ru1  2  0.0  0.0  0.46  1.0
  Br  Br2  2  0.0  0.0  0.69  1.0

Cu Ru Br