data_LiCuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   5.93
_cell_length_c   3.44
_cell_angle_alpha   79.98
_cell_angle_beta   67.58
_cell_angle_gamma   32.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuBr
_chemical_formula_sum   'Li1 Cu1 Br1'
_cell_volume   60.85
_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
  Li  Li2  1  0.88  0.88  0.37  1.0
  Cu  Cu1  1  0.88  0.88  0.81  1.0
  Br  Br0  1  0.88  0.88  0.06  1.0

data_LiCuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.76
_cell_length_b   11.24
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   123.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCuBr
_chemical_formula_sum   'Li2 Cu2 Br2'
_cell_volume   121.71
_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
  Li  Li0  2  0.37  0.5  0.74  1.0
  Cu  Cu1  2  0.44  0.0  0.31  1.0
  Br  Br2  2  0.18  0.0  0.06  1.0

Li Cu Br
Li Cu Br 0 2 o o o 1 2 o o + 