data_ScTl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   5.46
_cell_angle_alpha   112.89
_cell_angle_beta   112.89
_cell_angle_gamma   31.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Bi
_chemical_formula_sum   'Sc1 Tl2 Bi1'
_cell_volume   109.72
_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
  Tl  Tl2  1  0.58  0.0  0.82  1.0
  Tl  Tl3  1  0.6  0.0  0.18  1.0
  Bi  Bi0  1  0.09  0.0  0.5  1.0

data_ScTl2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.46
_cell_length_c   6.44
_cell_angle_alpha   112.89
_cell_angle_beta   105.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Bi
_chemical_formula_sum   'Sc1 Tl2 Bi1'
_cell_volume   109.72
_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
  Tl  Tl1  1  0.0  0.18  0.6  1.0
  Tl  Tl2  1  0.0  0.82  0.58  1.0
  Bi  Bi3  1  0.0  0.5  0.09  1.0

Sc Tl Tl Bi