data_ZrFe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   133.34
_cell_angle_beta   133.34
_cell_angle_gamma   68.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Sb
_chemical_formula_sum   'Zr1 Fe2 Sb1'
_cell_volume   65.88
_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  0.16  1.0
  Fe  Fe0  1  0.0  0.99  0.08  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.99  0.0  0.08  1.0

data_ZrFe2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   124.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrFe2Sb
_chemical_formula_sum   'Zr2 Fe4 Sb2'
_cell_volume   131.76
_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  0.16  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Fe  Fe2  2  0.01  0.0  0.09  1.0
  Sb  Sb3  2  0.01  0.0  0.09  1.0

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