data_ScTl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   147.5
_cell_angle_beta   134.54
_cell_angle_gamma   56.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Ni
_chemical_formula_sum   'Sc1 Tl2 Ni1'
_cell_volume   86.74
_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  0.48  1.0
  Tl  Tl2  1  0.0  0.36  0.36  1.0
  Tl  Tl3  1  0.0  0.0  0.12  1.0
  Ni  Ni0  1  0.0  0.36  0.15  1.0

data_ScTl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.72
_cell_length_c   6.11
_cell_angle_alpha   112.73
_cell_angle_beta   106.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Ni
_chemical_formula_sum   'Sc1 Tl2 Ni1'
_cell_volume   86.74
_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  0.48  0.48  1.0
  Tl  Tl1  1  0.0  0.12  0.12  1.0
  Tl  Tl2  1  0.64  0.99  0.99  1.0
  Ni  Ni3  1  0.64  0.79  0.79  1.0

Sc Tl Tl Ni
Sc Tl Tl Ni 0 3 o o + 0 3 o - o 0 2 o o o 1 2 o o o 1 3 o o o 