data_[Mn1Tl1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2603]
_cell_length_b [5.3187]
_cell_length_c [5.6810]
_cell_angle_alpha [64.6597]
_cell_angle_beta [62.9083]
_cell_angle_gamma [62.1223]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnTlF6]
_chemical_formula_sum '[Mn1 Tl1 F6]'
_cell_volume [120.3195]
_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
[
  Mn  Mn0  1  0.5000  0.5000  0.5000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.1433  0.4036  0.7325  1.0
  F  F3  2  0.2544  0.8814  0.2513  1.0
  F  F4  2  0.4128  0.7286  0.7249  1.0
]