data_[Na1Mn2Tl3Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.4105]
_cell_length_b [7.4105]
_cell_length_c [9.0953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaMn2Tl3Cl8]
_chemical_formula_sum '[Na1 Mn2 Tl3 Cl8]'
_cell_volume [432.5578]
_cell_formula_units_Z [1]
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
[
  Na  Na0  1  0.0000  0.0000  0.5000  1.0
  Mn  Mn1  2  0.3333  0.6667  0.8003  1.0
  Tl  Tl2  2  0.3333  0.6667  0.3781  1.0
  Tl  Tl3  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl4  6  0.1654  0.3308  0.6953  1.0
  Cl  Cl5  2  0.3333  0.6667  0.0533  1.0
]