data_ScTaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   142.18
_cell_angle_beta   131.44
_cell_angle_gamma   63.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaSb2
_chemical_formula_sum   'Sc1 Ta1 Sb2'
_cell_volume   86.7
_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  0.89  1.0
  Ta  Ta3  1  0.0  0.37  0.53  1.0
  Sb  Sb0  1  0.0  0.0  0.65  1.0
  Sb  Sb1  1  0.87  0.0  0.55  1.0

data_ScTaSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   4.74
_cell_length_c   5.76
_cell_angle_alpha   114.28
_cell_angle_beta   108.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaSb2
_chemical_formula_sum   'Sc1 Ta1 Sb2'
_cell_volume   86.7
_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  0.11  0.11  0.11  1.0
  Ta  Ta1  1  0.47  0.84  0.84  1.0
  Sb  Sb2  1  0.32  0.45  0.32  1.0
  Sb  Sb3  1  0.35  0.35  0.35  1.0

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