data_[Mg4Tl4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  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 [7.9913]
_cell_length_b [5.2752]
_cell_length_c [7.4443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgTlF3]
_chemical_formula_sum '[Mg4 Tl4 F12]'
_cell_volume [308.1155]
_cell_formula_units_Z [4]
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
[
  Mg  Mg0  4  0.0725  0.2474  0.9294  1.0
  Tl  Tl1  4  0.3758  0.7131  0.3282  1.0
  F  F2  4  0.0493  0.0732  0.6749  1.0
  F  F3  4  0.1536  0.5836  0.5522  1.0
  F  F4  4  0.3060  0.1384  0.4405  1.0
]