data_ZrCuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   6.8
_cell_length_c   3.28
_cell_angle_alpha   82.02
_cell_angle_beta   70.91
_cell_angle_gamma   27.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCuBr
_chemical_formula_sum   'Zr1 Cu1 Br1'
_cell_volume   63.88
_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
  Zr  Zr2  1  0.76  0.76  0.32  1.0
  Cu  Cu1  1  0.76  0.76  0.88  1.0
  Br  Br0  1  0.76  0.76  0.08  1.0

data_ZrCuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.52
_cell_length_b   13.14
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   122.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCuBr
_chemical_formula_sum   'Zr2 Cu2 Br2'
_cell_volume   127.76
_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
  Zr  Zr0  2  0.26  0.5  0.07  1.0
  Cu  Cu1  2  0.26  0.5  0.64  1.0
  Br  Br2  2  0.26  0.5  0.84  1.0

Zr Cu Br