data_ScTlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   57.0
_cell_angle_beta   57.0
_cell_angle_gamma   57.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlF6
_chemical_formula_sum   'Sc1 Tl1 F6'
_cell_volume   134.33
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.37  1.0
  F  F2  1  0.43  0.31  0.09  1.0
  F  F3  1  0.74  0.35  0.09  1.0
  F  F4  1  0.82  0.33  0.09  1.0
  F  F5  1  0.26  0.65  0.65  1.0
  F  F6  1  0.18  0.67  0.65  1.0
  F  F7  1  0.57  0.69  0.65  1.0

data_ScTlF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.89
_cell_angle_alpha   61.5
_cell_angle_beta   61.5
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlF6
_chemical_formula_sum   'Sc1 Tl1 F6'
_cell_volume   134.33
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.63  0.37  1.0
  F  F2  1  0.31  0.35  0.9  1.0
  F  F3  1  0.33  0.35  0.49  1.0
  F  F4  1  0.35  0.35  0.55  1.0
  F  F5  1  0.65  0.91  0.19  1.0
  F  F6  1  0.67  0.91  0.25  1.0
  F  F7  1  0.69  0.91  0.84  1.0

Sc Tl F F F F F F