data_Sc7Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc7Tl
_chemical_formula_sum   'Sc7 Tl1'
_cell_volume   192.88
_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  0.29  0.29  1.0
  Sc  Sc1  1  0.29  0.29  0.59  1.0
  Sc  Sc2  1  0.29  0.0  0.29  1.0
  Sc  Sc3  1  0.59  0.29  0.29  1.0
  Sc  Sc4  1  0.29  0.29  0.0  1.0
  Sc  Sc5  1  0.29  0.59  0.29  1.0
  Sc  Sc6  1  0.0  0.0  0.0  1.0
  Tl  Tl7  1  0.59  0.59  0.59  1.0

data_Sc7Tl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   15.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc7Tl
_chemical_formula_sum   'Sc21 Tl3'
_cell_volume   578.63
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.1  0.2  0.61  1.0
  Sc  Sc1  9  0.2  0.1  0.8  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Tl  Tl3  3  0.0  0.0  0.41  1.0

Sc Sc Sc Sc Sc Sc Sc Tl
Sc Sc Sc Sc Sc Sc Sc Tl 0 4 o o o 0 2 o o o 0 6 o o o 0 7 - o o 1 3 o o o 1 5 o o o 1 6 o o + 1 7 o o o 2 4 o o o 2 6 o o o 2 7 o - o 3 5 o o o 3 6 + o o 3 7 o o o 4 6 o o o 4 7 o o - 5 6 o + o 5 7 o o o 