data_Zn2SiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   28.87
_cell_angle_beta   28.87
_cell_angle_gamma   28.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2SiBr
_chemical_formula_sum   'Zn2 Si1 Br1'
_cell_volume   79.66
_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
  Zn  Zn2  1  0.0  0.0  0.51  1.0
  Zn  Zn3  1  0.0  0.0  0.42  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.46  1.0

data_Zn2SiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.29
_cell_length_b   3.63
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   106.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2SiBr
_chemical_formula_sum   'Zn4 Si2 Br2'
_cell_volume   159.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zn  Zn0  2  -0.0  0.0  0.49  1.0
  Zn  Zn1  2  0.0  0.0  0.58  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.54  1.0

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