data_ScNb2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98
_cell_length_b   9.98
_cell_length_c   9.98
_cell_angle_alpha   18.13
_cell_angle_beta   18.13
_cell_angle_gamma   18.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Tl
_chemical_formula_sum   'Sc1 Nb2 Tl1'
_cell_volume   83.95
_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  0.6  1.0
  Nb  Nb0  1  0.0  0.0  0.1  1.0
  Nb  Nb1  1  0.0  0.0  0.06  1.0
  Tl  Tl3  1  0.0  0.0  0.39  1.0

data_ScNb2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   3.14
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   100.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScNb2Tl
_chemical_formula_sum   'Sc2 Nb4 Tl2'
_cell_volume   167.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.4  1.0
  Nb  Nb1  2  0.0  0.0  0.9  1.0
  Nb  Nb2  2  0.0  0.0  0.94  1.0
  Tl  Tl3  2  0.0  0.0  0.61  1.0

Sc Nb Nb Tl
Sc Nb Nb Tl 0 3 o o o 1 2 o o o 