data_[Tl3In2F1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3090]
_cell_length_b [5.3782]
_cell_length_c [19.8202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [114.4364]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3In2F]
_chemical_formula_sum '[Tl3 In2 F1]'
_cell_volume [515.2263]
_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
[
  Tl  Tl0  1  0.0541  0.5793  0.6301  1
  Tl  Tl1  1  0.2370  0.8732  0.4035  1
  Tl  Tl2  1  0.7255  0.9131  0.5453  1
  In  In3  1  0.3722  0.2272  0.5886  1
  In  In4  1  0.6977  0.4162  0.4457  1
  F  F5  1  0.4052  0.5187  0.3869  1
]