data_[Tl1Ni1Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2021]
_cell_length_b [3.8970]
_cell_length_c [7.3693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TlNiBr4]
_chemical_formula_sum '[Tl1 Ni1 Br4]'
_cell_volume [196.9115]
_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  0.5000  0.5000  0.0000  1
  Ni  Ni1  1  0.5000  0.0000  0.5000  1
  Br  Br2  2  0.2705  0.0000  0.7009  1
  Br  Br3  2  0.2916  0.5000  0.3055  1
]