data_[Mn4Tl4Cu4Br20]
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 [C2/c]
_cell_length_a [8.9821]
_cell_length_b [11.9870]
_cell_length_c [9.9208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnTlCuBr5]
_chemical_formula_sum '[Mn4 Tl4 Cu4 Br20]'
_cell_volume [980.2842]
_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  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.3396  0.2500  1.0
  Cu  Cu2  4  0.0000  0.3078  0.7500  1.0
  Br  Br3  8  0.0968  0.2016  0.5927  1.0
  Br  Br4  8  0.1999  0.4342  0.9260  1.0
  Br  Br5  4  0.0000  0.0626  0.2500  1.0
]