data_ScTaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaSb2
_chemical_formula_sum   'Sc1 Ta1 Sb2'
_cell_volume   99.41
_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
  Sc  Sc2  1  0.0  0.0  0.05  1.0
  Ta  Ta3  1  0.96  0.0  0.8  1.0
  Sb  Sb0  1  0.0  0.0  0.64  1.0
  Sb  Sb1  1  0.96  0.0  0.42  1.0

data_ScTaSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaSb2
_chemical_formula_sum   'Sc1 Ta1 Sb2'
_cell_volume   99.41
_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
  Sc  Sc0  1  0.0  0.0  0.05  1.0
  Ta  Ta1  1  0.96  0.0  0.8  1.0
  Sb  Sb2  1  0.0  0.0  0.64  1.0
  Sb  Sb3  1  0.96  0.0  0.42  1.0

Sc Ta Sb Sb
Sc Ta Sb Sb 0 1 - o - 0 0 o + o 0 0 + o o 1 2 + o o 2 3 - o o 