data_Sc3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   116.93
_cell_angle_beta   116.93
_cell_angle_gamma   116.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Tl
_chemical_formula_sum   'Sc3 Tl1'
_cell_volume   95.01
_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  0.94  0.06  1.0
  Sc  Sc1  1  0.54  0.53  0.06  1.0
  Sc  Sc2  1  0.46  0.53  0.06  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0

data_Sc3Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   116.93
_cell_angle_beta   100.21
_cell_angle_gamma   100.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Tl
_chemical_formula_sum   'Sc3 Tl1'
_cell_volume   95.01
_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  0.06  0.51  0.53  1.0
  Sc  Sc1  1  0.06  0.06  0.12  1.0
  Sc  Sc2  1  0.06  0.6  0.53  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0

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