data_[Mn3Tl6Cu6Cl18]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3052]
_cell_length_b [7.3052]
_cell_length_c [18.3938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MnTl2(CuCl3)2]
_chemical_formula_sum '[Mn3 Tl6 Cu6 Cl18]'
_cell_volume [850.0992]
_cell_formula_units_Z [3]
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  3  -0.0000  -0.0000  0.5000  1.0
  Tl  Tl1  6  0.0000  0.0000  0.2690  1.0
  Cu  Cu2  6  0.0000  0.0000  0.0882  1.0
  Cl  Cl3  18  0.0192  0.5096  0.2511  1.0
]