data_ScTa2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   3.13
_cell_angle_alpha   103.99
_cell_angle_beta   103.99
_cell_angle_gamma   119.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Bi
_chemical_formula_sum   'Sc1 Ta2 Bi1'
_cell_volume   83.8
_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  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.74  0.56  0.37  1.0
  Ta  Ta3  1  0.74  0.44  0.37  1.0
  Bi  Bi0  1  0.98  0.0  0.0  1.0

data_ScTa2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.23
_cell_length_c   5.93
_cell_angle_alpha   115.31
_cell_angle_beta   103.99
_cell_angle_gamma   92.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Bi
_chemical_formula_sum   'Sc1 Ta2 Bi1'
_cell_volume   83.8
_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  0.0  1.0
  Ta  Ta1  1  0.81  0.44  0.17  1.0
  Ta  Ta2  1  0.94  0.56  0.3  1.0
  Bi  Bi3  1  0.0  0.0  0.98  1.0

Sc Ta Ta Bi
Sc Ta Ta Bi 0 3 - o o 1 2 o o o 