data_[Mn4Tl8Cu4Br20]
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 [Cmc2_1]
_cell_length_a [4.1242]
_cell_length_b [19.7370]
_cell_length_c [13.6397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnTl2CuBr5]
_chemical_formula_sum '[Mn4 Tl8 Cu4 Br20]'
_cell_volume [1110.2667]
_cell_formula_units_Z [4]
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  4  0.0000  0.2074  0.0210  1.0
  Tl  Tl1  4  0.0000  0.1205  0.6956  1.0
  Tl  Tl2  4  0.0000  0.1233  0.3181  1.0
  Cu  Cu3  4  0.0000  0.4267  0.4294  1.0
  Br  Br4  4  0.0000  0.0724  0.0298  1.0
  Br  Br5  4  0.0000  0.2898  0.6528  1.0
  Br  Br6  4  0.0000  0.2995  0.3824  1.0
  Br  Br7  4  0.0000  0.3407  0.0092  1.0
  Br  Br8  4  0.0000  0.4960  0.2857  1.0
]