data_Sc5Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   7.63
_cell_angle_alpha   103.54
_cell_angle_beta   103.54
_cell_angle_gamma   31.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Tl
_chemical_formula_sum   'Sc5 Tl1'
_cell_volume   144.34
_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  0.23  0.0  0.39  1.0
  Sc  Sc1  1  0.18  0.0  0.48  1.0
  Sc  Sc2  1  0.69  0.0  0.94  1.0
  Sc  Sc3  1  0.06  0.0  0.02  1.0
  Sc  Sc4  1  0.49  0.0  0.51  1.0
  Tl  Tl5  1  0.82  0.0  0.03  1.0

data_Sc5Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   6.13
_cell_length_c   7.63
_cell_angle_alpha   103.54
_cell_angle_beta   90.0
_cell_angle_gamma   105.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Tl
_chemical_formula_sum   'Sc5 Tl1'
_cell_volume   144.34
_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  0.31  0.06  1.0
  Sc  Sc1  1  0.0  0.51  0.49  1.0
  Sc  Sc2  1  0.0  0.77  0.61  1.0
  Sc  Sc3  1  0.0  0.82  0.52  1.0
  Sc  Sc4  1  0.0  0.94  0.98  1.0
  Tl  Tl5  1  0.0  0.18  0.97  1.0

Sc Sc Sc Sc Sc Tl
Sc Sc Sc Sc Sc Tl 0 1 o o o 0 4 o o o 1 4 o o o 2 5 o o + 3 5 - o o 