data_[Na2Tl1Mo1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.4805]
_cell_length_b [8.9492]
_cell_length_c [6.8500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2TlMoBr8]
_chemical_formula_sum '[Na2 Tl1 Mo1 Br8]'
_cell_volume [396.2334]
_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
[
  Na  Na0  2  0.5000  0.2378  0.5000  1.0
  Tl  Tl1  1  0.0000  0.5000  0.0000  1.0
  Mo  Mo2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2205  0.2040  0.8589  1.0
  Br  Br4  2  0.2332  0.0000  0.3174  1.0
  Br  Br5  2  0.3021  0.5000  0.3269  1.0
]