data_[Tl1Mo1H2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1877]
_cell_length_b [7.7125]
_cell_length_c [8.1850]
_cell_angle_alpha [69.1444]
_cell_angle_beta [86.0707]
_cell_angle_gamma [85.0145]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlMo(HBr4)2]
_chemical_formula_sum '[Tl1 Mo1 H2 Br8]'
_cell_volume [422.0599]
_cell_formula_units_Z [1]
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
[
  Tl  Tl0  1  0.0000  0.5000  0.5000  1.0
  Mo  Mo1  1  0.0000  0.0000  0.0000  1.0
  H  H2  2  0.2914  0.8023  0.6612  1.0
  Br  Br3  2  0.1525  0.6738  0.0967  1.0
  Br  Br4  2  0.1605  0.0698  0.6940  1.0
  Br  Br5  2  0.2709  0.1081  0.0964  1.0
  Br  Br6  2  0.3812  0.6297  0.6469  1.0
]