data_[Li4Mn4Tl8Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [4.1662]
_cell_length_b [19.1051]
_cell_length_c [14.1718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiMnTl2Br5]
_chemical_formula_sum '[Li4 Mn4 Tl8 Br20]'
_cell_volume [1128.0058]
_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
[
  Li  Li0  4  0.0000  0.4332  0.4446  1.0
  Mn  Mn1  4  0.0000  0.2115  0.0225  1.0
  Tl  Tl2  4  0.0000  0.1009  0.6695  1.0
  Tl  Tl3  4  0.0000  0.1297  0.3068  1.0
  Br  Br4  4  0.0000  0.0700  0.0463  1.0
  Br  Br5  4  0.0000  0.2782  0.6504  1.0
  Br  Br6  4  0.0000  0.3041  0.3940  1.0
  Br  Br7  4  0.0000  0.3480  0.9973  1.0
  Br  Br8  4  0.0000  0.4985  0.2925  1.0
]