data_Mg2SiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SiBr
_chemical_formula_sum   'Mg2 Si1 Br1'
_cell_volume   87.43
_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  Mg1  1  0.13  0.0  0.98  1.0
  Mg  Mg2  1  0.13  0.0  0.64  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.81  1.0

data_Mg2SiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SiBr
_chemical_formula_sum   'Mg2 Si1 Br1'
_cell_volume   87.43
_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  0.13  0.0  0.64  1.0
  Mg  Mg1  1  0.13  0.0  0.98  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.81  1.0

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