data_[Tl1Ag2Mo1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7196]
_cell_length_b [7.4900]
_cell_length_c [9.0140]
_cell_angle_alpha [68.1196]
_cell_angle_beta [89.1759]
_cell_angle_gamma [79.7004]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlAg2MoBr8]
_chemical_formula_sum '[Tl1 Ag2 Mo1 Br8]'
_cell_volume [413.5289]
_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  0.0000  0.5000  1.0
  Ag  Ag1  2  0.4686  0.3350  0.6799  1.0
  Mo  Mo2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.0766  0.2435  0.7266  1.0
  Br  Br4  2  0.1251  0.1996  0.1348  1.0
  Br  Br5  2  0.3523  0.8011  0.0240  1.0
  Br  Br6  2  0.4409  0.7277  0.5867  1.0
]