data_Sc2NbTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   147.59
_cell_angle_beta   127.85
_cell_angle_gamma   62.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbTl
_chemical_formula_sum   'Sc2 Nb1 Tl1'
_cell_volume   86.73
_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  0.6  0.63  1.0
  Sc  Sc2  1  0.65  0.0  0.42  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.05  1.0

data_Sc2NbTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.2
_cell_length_c   5.92
_cell_angle_alpha   116.07
_cell_angle_beta   106.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbTl
_chemical_formula_sum   'Sc2 Nb1 Tl1'
_cell_volume   86.73
_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  0.42  0.77  1.0
  Sc  Sc1  1  0.4  0.03  0.03  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.05  0.05  1.0

Sc Sc Nb Tl