data_Na2MgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.94
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   96.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgBr
_chemical_formula_sum   'Na2 Mg1 Br1'
_cell_volume   127.15
_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  Na2  1  0.75  0.97  0.32  1.0
  Na  Na3  1  0.81  0.0  0.49  1.0
  Mg  Mg1  1  0.8  0.0  0.43  1.0
  Br  Br0  1  0.9  0.97  0.63  1.0

data_Na2MgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.94
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   96.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgBr
_chemical_formula_sum   'Na2 Mg1 Br1'
_cell_volume   127.15
_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  0.75  0.97  0.32  1.0
  Na  Na1  1  0.81  0.0  0.49  1.0
  Mg  Mg2  1  0.8  0.0  0.43  1.0
  Br  Br3  1  0.9  0.97  0.63  1.0

Na Na Mg Br