data_[Tl4Fe4Ni4Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7505]
_cell_length_b [11.4377]
_cell_length_c [8.2658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlFeNiCl5]
_chemical_formula_sum '[Tl4 Fe4 Ni4 Cl20]'
_cell_volume [897.3733]
_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
[
  Tl  Tl0  4  0.0000  0.3671  0.7500  1.0
  Fe  Fe1  4  0.0000  0.2782  0.2500  1.0
  Ni  Ni2  4  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  8  0.1195  0.1592  0.1113  1.0
  Cl  Cl4  8  0.1424  0.3939  0.4317  1.0
  Cl  Cl5  4  0.0000  0.0768  0.7500  1.0
]