data_Ba2MgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.03
_cell_length_b   8.03
_cell_length_c   8.03
_cell_angle_alpha   144.13
_cell_angle_beta   144.13
_cell_angle_gamma   51.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgBr
_chemical_formula_sum   'Ba2 Mg1 Br1'
_cell_volume   176.54
_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
  Ba  Ba0  1  0.47  0.0  0.61  1.0
  Ba  Ba1  1  0.0  0.0  0.22  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.47  0.61  1.0

data_Ba2MgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   8.03
_cell_angle_alpha   107.94
_cell_angle_beta   107.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgBr
_chemical_formula_sum   'Ba2 Mg1 Br1'
_cell_volume   176.54
_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
  Ba  Ba0  1  0.22  0.22  0.22  1.0
  Ba  Ba1  1  0.61  0.14  0.14  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.14  0.61  0.14  1.0

Ba Ba Mg Br