data_Zr2FeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeSb
_chemical_formula_sum   'Zr2 Fe1 Sb1'
_cell_volume   78.5
_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  0.05  0.0  0.39  1.0
  Zr  Zr3  1  0.05  0.0  0.64  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.0  0.01  1.0

data_Zr2FeSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeSb
_chemical_formula_sum   'Zr2 Fe1 Sb1'
_cell_volume   78.5
_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  0.05  0.0  0.39  1.0
  Zr  Zr1  1  0.05  0.0  0.64  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.0  0.01  1.0

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