data_Zr5Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   13.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Sb
_chemical_formula_sum   'Zr5 Sb1'
_cell_volume   140.26
_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  Zr1  1  0.0  0.0  0.47  1.0
  Zr  Zr2  1  0.0  0.0  0.93  1.0
  Zr  Zr3  1  0.62  0.62  0.22  1.0
  Zr  Zr4  1  0.62  0.62  0.18  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.62  0.62  0.7  1.0

data_Zr5Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   13.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr5Sb
_chemical_formula_sum   'Zr10 Sb2'
_cell_volume   280.53
_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  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.47  1.0
  Zr  Zr2  2  0.0  0.0  0.93  1.0
  Zr  Zr3  2  0.12  0.5  0.18  1.0
  Zr  Zr4  2  0.12  0.5  0.22  1.0
  Sb  Sb5  2  0.12  0.5  0.7  1.0

Zr Zr Zr Zr Zr Sb
Zr Zr Zr Zr Zr Sb 0 2 - - o 0 5 - - o 0 5 - o o 0 5 o - o 0 0 + o o 0 0 o + o 1 4 o o + 1 5 o - o 1 5 - o o 1 5 - - o 2 3 o o o 5 5 + o o 5 5 o + o 