data_CuSiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   5.85
_cell_length_c   3.39
_cell_angle_alpha   78.13
_cell_angle_beta   69.07
_cell_angle_gamma   32.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiBr
_chemical_formula_sum   'Cu1 Si1 Br1'
_cell_volume   60.44
_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  0.02  0.73  0.5  1.0
  Si  Si2  1  0.02  0.73  0.83  1.0
  Br  Br0  1  0.02  0.73  0.63  1.0

data_CuSiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.04
_cell_length_b   10.98
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   126.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuSiBr
_chemical_formula_sum   'Cu2 Si2 Br2'
_cell_volume   120.89
_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
  Si  Si0  2  0.23  0.5  0.15  1.0
  Cu  Cu1  2  0.23  0.5  0.48  1.0
  Br  Br2  2  0.23  0.5  0.35  1.0

Cu Si Br
Cu Si Br 0 2 o o o 1 2 o o o 