data_ZrSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSn2Br
_chemical_formula_sum   'Zr1 Sn2 Br1'
_cell_volume   105.73
_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
  Zr  Zr3  1  0.74  0.74  0.28  1.0
  Sn  Sn1  1  0.74  0.74  0.46  1.0
  Sn  Sn2  1  0.0  0.0  0.42  1.0
  Br  Br0  1  0.0  0.0  0.96  1.0

data_ZrSn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSn2Br
_chemical_formula_sum   'Zr2 Sn4 Br2'
_cell_volume   211.46
_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
  Zr  Zr0  2  0.24  0.5  0.28  1.0
  Sn  Sn1  2  0.0  0.0  0.42  1.0
  Sn  Sn2  2  0.24  0.5  0.46  1.0
  Br  Br3  2  0.0  0.0  0.96  1.0

Zr Sn Sn Br
Zr Sn Sn Br 0 2 + + o 0 1 o o o 0 3 + + - 0 3 + o - 0 3 o + - 1 2 + + o 3 3 + o o 3 3 o + o 