data_ZrFeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78
_cell_length_b   8.78
_cell_length_c   8.78
_cell_angle_alpha   21.41
_cell_angle_beta   21.41
_cell_angle_gamma   21.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeSb2
_chemical_formula_sum   'Zr1 Fe1 Sb2'
_cell_volume   79.07
_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  0.87  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.76  1.0
  Sb  Sb2  1  0.0  0.0  0.97  1.0

data_ZrFeSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.65
_cell_length_b   3.26
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   102.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrFeSb2
_chemical_formula_sum   'Zr2 Fe2 Sb4'
_cell_volume   158.14
_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  0.13  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Sb  Sb2  2  0.0  0.0  0.03  1.0
  Sb  Sb3  2  0.0  0.0  0.24  1.0

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