data_NaMgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.86
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   92.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMgBr2
_chemical_formula_sum   'Na1 Mg1 Br2'
_cell_volume   110.47
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.71  0.0  0.8  1.0
  Br  Br0  1  0.78  0.93  0.79  1.0
  Br  Br1  1  0.65  0.93  0.82  1.0

data_NaMgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.86
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   92.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMgBr2
_chemical_formula_sum   'Na1 Mg1 Br2'
_cell_volume   110.47
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.71  0.0  0.8  1.0
  Br  Br2  1  0.65  0.93  0.82  1.0
  Br  Br3  1  0.78  0.93  0.79  1.0

Na Mg Br Br
Na Mg Br Br 0 3 - - - 0 2 - - - 0 1 - o - 1 3 o - o 1 2 o - o 