data_Ba2MgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   9.06
_cell_angle_alpha   104.19
_cell_angle_beta   104.19
_cell_angle_gamma   58.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgBr
_chemical_formula_sum   'Ba2 Mg1 Br1'
_cell_volume   171.54
_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  0.17  0.0  0.37  1.0
  Ba  Ba1  1  0.68  0.0  0.33  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.93  0.0  0.35  1.0

data_Ba2MgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   4.81
_cell_length_c   9.06
_cell_angle_alpha   104.19
_cell_angle_beta   90.0
_cell_angle_gamma   119.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgBr
_chemical_formula_sum   'Ba2 Mg1 Br1'
_cell_volume   171.54
_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  0.0  0.32  0.67  1.0
  Ba  Ba1  1  0.0  0.83  0.63  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.07  0.65  1.0

Ba Ba Mg Br