data_[Mn3Tl6Cu3Br18]
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 [R3]
_cell_length_a [7.5215]
_cell_length_b [7.5215]
_cell_length_c [19.3813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MnTl2CuBr6]
_chemical_formula_sum '[Mn3 Tl6 Cu3 Br18]'
_cell_volume [949.5610]
_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  0.6774  1.0
  Tl  Tl1  3  0.0000  0.0000  0.4367  1.0
  Tl  Tl2  3  0.0000  0.0000  0.9563  1.0
  Cu  Cu3  3  0.0000  0.0000  0.2635  1.0
  Br  Br4  9  0.0145  0.4531  0.4122  1.0
  Br  Br5  9  0.1232  0.7664  0.2545  1.0
]