data_BaMgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.68
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   108.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgBr2
_chemical_formula_sum   'Ba1 Mg1 Br2'
_cell_volume   139.57
_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  0.48  0.34  0.24  1.0
  Mg  Mg3  1  0.27  0.0  0.81  1.0
  Br  Br1  1  0.18  0.0  0.3  1.0
  Br  Br2  1  0.4  0.34  0.12  1.0

data_BaMgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.72
_cell_length_c   6.64
_cell_angle_alpha   108.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgBr2
_chemical_formula_sum   'Ba1 Mg1 Br2'
_cell_volume   139.57
_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  0.66  0.52  0.76  1.0
  Mg  Mg1  1  0.0  0.73  0.19  1.0
  Br  Br2  1  0.0  0.82  0.7  1.0
  Br  Br3  1  0.66  0.6  0.88  1.0

Ba Mg Br Br
Ba Mg Br Br 0 3 o o o 0 2 o o o 1 3 o o + 2 3 o o o 