data_Zr2NbSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   3.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbSb
_chemical_formula_sum   'Zr2 Nb1 Sb1'
_cell_volume   83.62
_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  0.64  0.33  0.91  1.0
  Zr  Zr3  1  0.64  0.67  0.91  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.27  0.0  0.0  1.0

data_Zr2NbSb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.82
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2NbSb
_chemical_formula_sum   'Zr2 Nb1 Sb1'
_cell_volume   83.64
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Zr0  2  0.91  0.33  0.64  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  -0.0  0.0  0.27  1.0

Zr Zr Nb Sb