data_Zr2AlSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   135.29
_cell_angle_beta   125.58
_cell_angle_gamma   72.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlSb
_chemical_formula_sum   'Zr2 Al1 Sb1'
_cell_volume   84.3
_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  0.02  0.0  0.08  1.0
  Zr  Zr3  1  0.0  0.43  0.2  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.28  1.0

data_Zr2AlSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.87
_cell_length_c   5.32
_cell_angle_alpha   117.21
_cell_angle_beta   112.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlSb
_chemical_formula_sum   'Zr2 Al1 Sb1'
_cell_volume   84.3
_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  0.08  0.05  1.0
  Zr  Zr1  1  0.57  0.77  0.77  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.28  0.28  1.0

Zr Zr Al Sb
Zr Zr Al Sb 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 