data_LaCuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   127.89
_cell_angle_beta   127.89
_cell_angle_gamma   76.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuBr2
_chemical_formula_sum   'La1 Cu1 Br2'
_cell_volume   98.41
_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
  La  La3  1  0.0  0.0  0.28  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.4  0.14  1.0
  Br  Br1  1  0.4  0.0  0.14  1.0

data_LaCuBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   128.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaCuBr2
_chemical_formula_sum   'La2 Cu2 Br4'
_cell_volume   196.82
_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
  La  La0  2  0.0  0.0  0.28  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Br  Br2  4  0.3  0.3  0.74  1.0

La Cu Br Br
La Cu Br Br 0 1 o o o 1 2 o o o 1 3 o o o 