data_ZrSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   140.94
_cell_angle_beta   129.38
_cell_angle_gamma   65.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSb3
_chemical_formula_sum   'Zr1 Sb3'
_cell_volume   98.34
_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  Zr3  1  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.97  0.0  0.6  1.0
  Sb  Sb1  1  0.0  0.52  0.35  1.0
  Sb  Sb2  1  0.0  0.0  0.95  1.0

data_ZrSb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   5.04
_cell_length_c   5.89
_cell_angle_alpha   115.31
_cell_angle_beta   109.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSb3
_chemical_formula_sum   'Zr1 Sb3'
_cell_volume   98.34
_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  Zr0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.6  0.63  1.0
  Sb  Sb2  1  0.0  0.95  0.95  1.0
  Sb  Sb3  1  0.48  0.83  0.83  1.0

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