data_La2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.7
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   98.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CuBr
_chemical_formula_sum   'La2 Cu1 Br1'
_cell_volume   106.85
_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
  La  La2  1  0.7  0.85  0.77  1.0
  La  La3  1  0.69  0.85  0.35  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.42  0.0  0.06  1.0

data_La2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.7
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   98.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CuBr
_chemical_formula_sum   'La2 Cu1 Br1'
_cell_volume   106.85
_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
  La  La0  1  0.69  0.85  0.35  1.0
  La  La1  1  0.7  0.85  0.77  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.42  0.0  0.06  1.0

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