data_ScTlW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   141.94
_cell_angle_beta   128.12
_cell_angle_gamma   66.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlW2
_chemical_formula_sum   'Sc1 Tl1 W2'
_cell_volume   76.78
_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  0.43  1.0
  Tl  Tl1  1  0.0  0.38  0.36  1.0
  W  W2  1  0.0  0.0  0.23  1.0
  W  W3  1  0.77  0.0  0.09  1.0

data_ScTlW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.75
_cell_length_c   5.44
_cell_angle_alpha   115.94
_cell_angle_beta   109.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlW2
_chemical_formula_sum   'Sc1 Tl1 W2'
_cell_volume   76.78
_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  0.43  0.43  1.0
  Tl  Tl1  1  0.62  0.99  0.99  1.0
  W  W2  1  0.0  0.09  0.31  1.0
  W  W3  1  0.0  0.23  0.23  1.0

Sc Tl W W
Sc Tl W W 0 2 o o o 1 3 - o o 1 2 o o o 2 3 - o o 