data_YFeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   133.35
_cell_angle_beta   111.36
_cell_angle_gamma   87.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFeSb2
_chemical_formula_sum   'Y1 Fe1 Sb2'
_cell_volume   92.11
_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
  Y  Y3  1  0.0  0.0  0.78  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.94  0.25  1.0
  Sb  Sb2  1  0.07  0.0  0.53  1.0

data_YFeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   68.64
_cell_angle_beta   66.68
_cell_angle_gamma   66.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFeSb2
_chemical_formula_sum   'Y1 Fe1 Sb2'
_cell_volume   92.11
_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
  Y  Y0  1  0.78  0.0  0.22  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.25  0.0  0.69  1.0
  Sb  Sb3  1  0.46  0.07  0.47  1.0

Y Fe Sb Sb
Y Fe Sb Sb 0 1 o o + 2 3 o + o 