data_La2MgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.86
_cell_length_b   10.86
_cell_length_c   10.86
_cell_angle_alpha   20.04
_cell_angle_beta   20.04
_cell_angle_gamma   20.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MgBr
_chemical_formula_sum   'La2 Mg1 Br1'
_cell_volume   131.51
_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  La1  1  0.0  0.0  0.31  1.0
  La  La2  1  0.0  0.0  0.89  1.0
  Mg  Mg3  1  0.0  0.0  0.81  1.0
  Br  Br0  1  0.0  0.0  0.85  1.0

data_La2MgBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.54
_cell_length_b   3.78
_cell_length_c   10.86
_cell_angle_alpha   90.0
_cell_angle_beta   101.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2MgBr
_chemical_formula_sum   'La4 Mg2 Br2'
_cell_volume   263.02
_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  0.11  1.0
  La  La1  2  0.0  0.0  0.69  1.0
  Mg  Mg2  2  0.0  0.0  0.19  1.0
  Br  Br3  2  0.0  0.0  0.15  1.0

La La Mg Br