data_[Ba1Tl2Mo1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.5215]
_cell_length_b [8.7636]
_cell_length_c [7.3543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaTl2MoCl8]
_chemical_formula_sum '[Ba1 Tl2 Mo1 Cl8]'
_cell_volume [419.7615]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.0000  1.0
  Tl  Tl1  2  0.5000  0.2374  0.5000  1.0
  Mo  Mo2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.1161  0.1978  0.7933  1.0
  Cl  Cl4  2  0.3212  0.0000  0.1583  1.0
  Cl  Cl5  2  0.3852  0.5000  0.2547  1.0
]