data_[Mn1Tl3Cu2Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.4406]
_cell_length_b [7.4406]
_cell_length_c [9.3129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MnTl3(CuBr4)2]
_chemical_formula_sum '[Mn1 Tl3 Cu2 Br8]'
_cell_volume [446.5092]
_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
[
  Mn  Mn0  1  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  2  0.3333  0.6667  0.3729  1.0
  Tl  Tl2  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu3  2  0.3333  0.6667  0.7899  1.0
  Br  Br4  6  0.1611  0.3222  0.6718  1.0
  Br  Br5  2  0.3333  0.6667  0.0393  1.0
]