data_[Mn4Tl4Cu4I20]
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
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6503]
_cell_length_b [12.7264]
_cell_length_c [10.6124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnTlCuI5]
_chemical_formula_sum '[Mn4 Tl4 Cu4 I20]'
_cell_volume [1197.4493]
_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  1.0
  Tl  Tl1  4  0.0000  0.3480  0.7500  1.0
  Cu  Cu2  4  0.0000  0.3075  0.2500  1.0
  I  I3  8  0.1053  0.2029  0.0978  1.0
  I  I4  8  0.1969  0.4315  0.4332  1.0
  I  I5  4  0.0000  0.0708  0.7500  1.0
]