data_Zr3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   15.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Sb
_chemical_formula_sum   'Zr18 Sb6'
_cell_volume   533.01
_cell_formula_units_Z   6
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  Zr6  1  0.0  0.47  0.86  1.0
  Zr  Zr7  1  0.42  0.74  0.86  1.0
  Zr  Zr8  1  0.58  0.74  0.86  1.0
  Zr  Zr9  1  0.16  0.0  0.57  1.0
  Zr  Zr10  1  0.73  0.73  0.57  1.0
  Zr  Zr11  1  0.58  0.73  0.57  1.0
  Zr  Zr12  1  0.16  0.65  0.44  1.0
  Zr  Zr13  1  0.58  0.91  0.44  1.0
  Zr  Zr14  1  0.74  0.91  0.44  1.0
  Zr  Zr15  1  0.16  0.65  0.28  1.0
  Zr  Zr16  1  0.58  0.91  0.28  1.0
  Zr  Zr17  1  0.74  0.91  0.28  1.0
  Zr  Zr18  1  0.0  0.82  0.99  1.0
  Zr  Zr19  1  0.58  0.56  0.99  1.0
  Zr  Zr20  1  0.42  0.56  0.99  1.0
  Zr  Zr21  1  0.0  0.82  0.16  1.0
  Zr  Zr22  1  0.58  0.56  0.16  1.0
  Zr  Zr23  1  0.42  0.56  0.16  1.0
  Sb  Sb0  1  0.0  0.0  0.86  1.0
  Sb  Sb1  1  0.0  0.0  0.57  1.0
  Sb  Sb2  1  0.16  0.82  0.17  1.0
  Sb  Sb3  1  0.16  0.82  0.98  1.0
  Sb  Sb4  1  0.0  0.65  0.45  1.0
  Sb  Sb5  1  0.0  0.65  0.26  1.0

data_Zr3Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   15.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Sb
_chemical_formula_sum   'Zr18 Sb6'
_cell_volume   533.01
_cell_formula_units_Z   6
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  Zr0  1  0.0  0.47  0.86  1.0
  Zr  Zr1  1  0.0  0.82  0.16  1.0
  Zr  Zr2  1  0.0  0.82  0.99  1.0
  Zr  Zr3  1  0.16  0.0  0.57  1.0
  Zr  Zr4  1  0.16  0.65  0.28  1.0
  Zr  Zr5  1  0.16  0.65  0.44  1.0
  Zr  Zr6  1  0.42  0.56  0.16  1.0
  Zr  Zr7  1  0.42  0.56  0.99  1.0
  Zr  Zr8  1  0.42  0.74  0.86  1.0
  Zr  Zr9  1  0.58  0.74  0.86  1.0
  Zr  Zr10  1  0.58  0.56  0.16  1.0
  Zr  Zr11  1  0.58  0.56  0.99  1.0
  Zr  Zr12  1  0.58  0.91  0.28  1.0
  Zr  Zr13  1  0.58  0.91  0.44  1.0
  Zr  Zr14  1  0.58  0.73  0.57  1.0
  Zr  Zr15  1  0.73  0.73  0.57  1.0
  Zr  Zr16  1  0.74  0.91  0.28  1.0
  Zr  Zr17  1  0.74  0.91  0.44  1.0
  Sb  Sb18  1  0.0  0.0  0.57  1.0
  Sb  Sb19  1  0.0  0.0  0.86  1.0
  Sb  Sb20  1  0.0  0.65  0.26  1.0
  Sb  Sb21  1  0.0  0.65  0.45  1.0
  Sb  Sb22  1  0.16  0.82  0.17  1.0
  Sb  Sb23  1  0.16  0.82  0.98  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Sb Sb Sb Sb Sb Sb
Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Sb Sb Sb Sb Sb Sb 0 21 o o o 0 18 o o o 0 1 o o o 1 2 o o o 2 18 + + o 3 19 o o o 4 5 o o o 6 22 o o o 7 8 o o o 9 23 o o o 10 11 o o o 12 21 o o o 12 18 o + o 13 14 o o o 15 20 o o o 16 17 o o o 18 21 o - o 