data_[Ca2Tl2F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.3795]
_cell_length_b [17.8781]
_cell_length_c [4.2550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CaTlF]
_chemical_formula_sum '[Ca2 Tl2 F2]'
_cell_volume [471.4603]
_cell_formula_units_Z [2]
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  2  0.5000  0.4195  0.2500  1
  Tl  Tl1  2  0.0000  0.4249  0.7500  1
  F  F2  2  0.5000  0.4507  0.7500  1
]