data_[Na4Mn4Tl8Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [Cmc2_1]
_cell_length_a [4.2077]
_cell_length_b [18.4289]
_cell_length_c [15.4991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaMnTl2Br5]
_chemical_formula_sum '[Na4 Mn4 Tl8 Br20]'
_cell_volume [1201.8460]
_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
[
  Na  Na0  4  0.0000  0.4561  0.4510  1.0
  Mn  Mn1  4  0.0000  0.2254  0.0267  1.0
  Tl  Tl2  4  0.0000  0.0837  0.6541  1.0
  Tl  Tl3  4  0.0000  0.1405  0.2906  1.0
  Br  Br4  4  0.0000  0.0820  0.0648  1.0
  Br  Br5  4  0.0000  0.2613  0.6477  1.0
  Br  Br6  4  0.0000  0.2966  0.4147  1.0
  Br  Br7  4  0.0000  0.3672  0.9939  1.0
  Br  Br8  4  0.0000  0.4944  0.7804  1.0
]