data_LaMgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43
_cell_length_b   7.43
_cell_length_c   5.05
_cell_angle_alpha   109.83
_cell_angle_beta   109.83
_cell_angle_gamma   28.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgBr2
_chemical_formula_sum   'La1 Mg1 Br2'
_cell_volume   125.28
_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  0.45  0.0  0.56  1.0
  Mg  Mg3  1  0.91  0.0  0.13  1.0
  Br  Br0  1  0.31  0.0  0.07  1.0
  Br  Br1  1  0.67  0.0  0.33  1.0

data_LaMgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.05
_cell_length_c   7.43
_cell_angle_alpha   109.83
_cell_angle_beta   104.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgBr2
_chemical_formula_sum   'La1 Mg1 Br2'
_cell_volume   125.28
_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  0.0  0.56  0.45  1.0
  Mg  Mg1  1  0.0  0.13  0.91  1.0
  Br  Br2  1  0.0  0.07  0.31  1.0
  Br  Br3  1  0.0  0.33  0.67  1.0

La Mg Br Br