data_Cu2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2RuBr
_chemical_formula_sum   'Cu2 Ru1 Br1'
_cell_volume   59.57
_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  0.29  0.03  0.43  1.0
  Cu  Cu2  1  0.29  0.97  0.43  1.0
  Ru  Ru3  1  0.57  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Cu2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   115.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2RuBr
_chemical_formula_sum   'Cu2 Ru1 Br1'
_cell_volume   59.57
_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  Cu0  1  0.43  0.29  0.97  1.0
  Cu  Cu1  1  0.43  0.29  0.03  1.0
  Ru  Ru2  1  0.0  0.57  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Cu Cu Ru Br