data_[Mn4Tl4Fe4Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7744]
_cell_length_b [11.7288]
_cell_length_c [9.2782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnTlFeCl5]
_chemical_formula_sum '[Mn4 Tl4 Fe4 Cl20]'
_cell_volume [882.5411]
_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
[
  Mn  Mn0  4  0.0000  0.0000  0.0000  1
  Tl  Tl1  4  0.0000  0.3377  0.2500  1
  Fe  Fe2  4  0.0000  0.3146  0.7500  1
  Cl  Cl3  8  0.1057  0.2018  0.6065  1
  Cl  Cl4  8  0.1908  0.4303  0.9316  1
  Cl  Cl5  4  0.0000  0.0675  0.2500  1
]