data_MgSiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   4.41
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSiBr2
_chemical_formula_sum   'Mg1 Si1 Br2'
_cell_volume   96.02
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.76  0.0  0.1  1.0
  Br  Br0  1  0.76  0.2  0.0  1.0
  Br  Br1  1  0.0  0.2  0.1  1.0

data_MgSiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.41
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSiBr2
_chemical_formula_sum   'Mg1 Si1 Br2'
_cell_volume   96.02
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.76  0.0  0.1  1.0
  Br  Br2  1  0.0  0.2  0.1  1.0
  Br  Br3  1  0.76  0.2  0.0  1.0

Mg Si Br Br
Mg Si Br Br 0 2 - o o 0 1 - o o 0 3 o o o 1 2 o o o 1 3 + o o 2 3 + o o 