data_[Sr2Ca2Tl4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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_1/c]
_cell_length_a [6.4819]
_cell_length_b [6.5531]
_cell_length_c [11.2296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCaTl2F6]
_chemical_formula_sum '[Sr2 Ca2 Tl4 F12]'
_cell_volume [390.5809]
_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
[
  Sr  Sr0  2  0.5000  0.0000  0.0000  1.0
  Ca  Ca1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.2402  0.0283  0.2498  1.0
  F  F3  4  0.1580  0.2209  0.9543  1.0
  F  F4  4  0.2352  0.7056  0.9559  1.0
  F  F5  4  0.3248  0.0234  0.7415  1.0
]