data_Zr2SbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.77
_cell_length_b   10.77
_cell_length_c   10.77
_cell_angle_alpha   18.21
_cell_angle_beta   18.21
_cell_angle_gamma   18.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SbBr
_chemical_formula_sum   'Zr2 Sb1 Br1'
_cell_volume   106.55
_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  Zr2  1  0.0  0.0  0.24  1.0
  Zr  Zr3  1  0.0  0.0  0.85  1.0
  Sb  Sb1  1  0.0  0.0  0.36  1.0
  Br  Br0  1  0.0  0.0  0.21  1.0

data_Zr2SbBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.9
_cell_length_b   3.41
_cell_length_c   10.77
_cell_angle_alpha   90.0
_cell_angle_beta   100.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2SbBr
_chemical_formula_sum   'Zr4 Sb2 Br2'
_cell_volume   213.09
_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  0.0  0.0  0.15  1.0
  Zr  Zr1  2  0.0  0.0  0.76  1.0
  Sb  Sb2  2  0.0  0.0  0.64  1.0
  Br  Br3  2  0.0  0.0  0.79  1.0

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