data_SrZn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68
_cell_length_b   8.68
_cell_length_c   8.68
_cell_angle_alpha   27.06
_cell_angle_beta   27.06
_cell_angle_gamma   27.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZn2Br
_chemical_formula_sum   'Sr1 Zn2 Br1'
_cell_volume   119.58
_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
  Sr  Sr1  1  0.0  0.0  0.54  1.0
  Zn  Zn2  1  0.0  0.0  0.62  1.0
  Zn  Zn3  1  0.0  0.0  0.47  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SrZn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.04
_cell_length_b   4.06
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   105.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrZn2Br
_chemical_formula_sum   'Sr2 Zn4 Br2'
_cell_volume   239.15
_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
  Sr  Sr0  2  0.0  0.0  0.46  1.0
  Zn  Zn1  2  0.0  0.0  0.38  1.0
  Zn  Zn2  2  0.0  0.0  0.53  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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