data_TlInF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   55.39
_cell_angle_beta   55.39
_cell_angle_gamma   55.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInF6
_chemical_formula_sum   'Tl1 In1 F6'
_cell_volume   132.13
_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
  Tl  Tl0  1  0.0  0.0  0.51  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  F  F2  1  0.73  0.63  0.79  1.0
  F  F3  1  0.05  0.55  0.79  1.0
  F  F4  1  0.22  0.82  0.79  1.0
  F  F5  1  0.95  0.45  0.23  1.0
  F  F6  1  0.78  0.18  0.23  1.0
  F  F7  1  0.27  0.37  0.23  1.0

data_TlInF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.94
_cell_angle_alpha   62.3
_cell_angle_beta   62.3
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInF6
_chemical_formula_sum   'Tl1 In1 F6'
_cell_volume   132.13
_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
  Tl  Tl0  1  0.0  0.49  0.51  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  F  F2  1  0.18  0.21  0.83  1.0
  F  F3  1  0.37  0.21  0.15  1.0
  F  F4  1  0.45  0.21  0.4  1.0
  F  F5  1  0.55  0.77  0.63  1.0
  F  F6  1  0.63  0.77  0.87  1.0
  F  F7  1  0.82  0.77  0.19  1.0

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