data_[K3Mn2Tl1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.2995]
_cell_length_b [8.2995]
_cell_length_c [9.3528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3Mn2TlBr8]
_chemical_formula_sum '[K3 Mn2 Tl1 Br8]'
_cell_volume [557.9249]
_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
[
  K  K0  2  0.3333  0.6667  0.4228  1.0
  K  K1  1  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  2  0.3333  0.6667  0.8289  1.0
  Tl  Tl3  1  0.0000  0.0000  0.5000  1.0
  Br  Br4  6  0.1752  0.3505  0.7123  1.0
  Br  Br5  2  0.3333  0.6667  0.0870  1.0
]