data_ScTl2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.7
_cell_length_b   9.7
_cell_length_c   9.7
_cell_angle_alpha   20.37
_cell_angle_beta   20.37
_cell_angle_gamma   20.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2Zn
_chemical_formula_sum   'Sc1 Tl2 Zn1'
_cell_volume   96.7
_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  0.0  0.45  1.0
  Tl  Tl2  1  0.0  0.0  0.03  1.0
  Zn  Zn3  1  0.0  0.0  0.24  1.0

data_ScTl2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.94
_cell_length_b   3.43
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   101.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTl2Zn
_chemical_formula_sum   'Sc2 Tl4 Zn2'
_cell_volume   193.4
_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  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.97  1.0
  Tl  Tl2  2  0.0  0.0  0.55  1.0
  Zn  Zn3  2  0.0  0.0  0.76  1.0

Sc Tl Tl Zn
Sc Tl Tl Zn 0 2 o o o 0 3 o o o 1 3 o o o 2 3 o o o 