data_[Tl1Ga1N1F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6877]
_cell_length_b [4.6877]
_cell_length_c [4.1459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TlGaNF2]
_chemical_formula_sum '[Tl1 Ga1 N1 F2]'
_cell_volume [91.1046]
_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  0.0000  0.0000  0.0000  1
  Ga  Ga1  1  0.5000  0.5000  0.5000  1
  N  N2  1  0.0000  0.0000  0.5000  1
  F  F3  2  0.0000  0.5000  0.0000  1
]