data_ScTlCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38
_cell_length_b   8.38
_cell_length_c   8.38
_cell_angle_alpha   21.28
_cell_angle_beta   21.28
_cell_angle_gamma   21.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlCo2
_chemical_formula_sum   'Sc1 Tl1 Co2'
_cell_volume   67.87
_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  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.28  1.0
  Co  Co0  1  0.0  0.0  0.22  1.0
  Co  Co1  1  0.0  0.0  0.35  1.0

data_ScTlCo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   3.09
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   102.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTlCo2
_chemical_formula_sum   'Sc2 Tl2 Co4'
_cell_volume   135.75
_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  0.72  1.0
  Co  Co2  2  0.0  0.0  0.65  1.0
  Co  Co3  2  0.0  0.0  0.78  1.0

Sc Tl Co Co
Sc Tl Co Co 0 2 o o o 1 2 o o o 1 3 o o o 