data_[Ca1Tl1H2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.1233]
_cell_length_b [8.1602]
_cell_length_c [4.8797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaTlH2F8]
_chemical_formula_sum '[Ca1 Tl1 H2 F8]'
_cell_volume [149.2209]
_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
[
  Ca  Ca0  1  0.0000  0.5000  0.0000  1.0
  Tl  Tl1  1  0.0000  0.0000  0.0000  1.0
  H  H2  2  0.0000  0.2399  0.5000  1.0
  F  F3  4  0.0437  0.2436  0.2813  1.0
  F  F4  2  0.3977  0.5000  0.7569  1.0
  F  F5  2  0.4471  0.0000  0.7349  1.0
]