data_[Mn6Tl12V6Cl36]
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
  V  1.6300  1.3500  0.7775
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.1379]
_cell_length_b [7.1379]
_cell_length_c [35.8593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MnTl2VCl6]
_chemical_formula_sum '[Mn6 Tl12 V6 Cl36]'
_cell_volume [1582.2352]
_cell_formula_units_Z [6]
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
  Mn  Mn1  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  6  0.0000  0.0000  0.1226  1.0
  Tl  Tl3  6  0.0000  0.0000  0.2925  1.0
  V  V4  6  0.0000  0.0000  0.4134  1.0
  Cl  Cl5  18  0.0009  0.5004  0.7075  1.0
  Cl  Cl6  18  0.0134  0.5067  0.1226  1.0
]