data_Zr2NbSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19
_cell_length_b   9.19
_cell_length_c   9.19
_cell_angle_alpha   21.29
_cell_angle_beta   21.29
_cell_angle_gamma   21.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbSb
_chemical_formula_sum   'Zr2 Nb1 Sb1'
_cell_volume   89.51
_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  0.12  1.0
  Zr  Zr3  1  0.0  0.0  0.8  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.46  1.0

data_Zr2NbSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   3.39
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   102.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2NbSb
_chemical_formula_sum   'Zr4 Nb2 Sb2'
_cell_volume   179.02
_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  0.2  1.0
  Zr  Zr1  2  0.0  0.0  0.88  1.0
  Nb  Nb2  2  0.0  0.0  0.0  1.0
  Sb  Sb3  2  0.0  0.0  0.54  1.0

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