data_[Tl2Mo4Se4Cl12]
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
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9505]
_cell_length_b [4.9528]
_cell_length_c [10.1457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlMo2(SeCl3)2]
_chemical_formula_sum '[Tl2 Mo4 Se4 Cl12]'
_cell_volume [565.5225]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1
  Mo  Mo1  4  0.0060  0.0000  0.1467  1
  Se  Se2  4  0.0057  0.5000  0.1279  1
  Cl  Cl3  4  0.1319  0.0000  0.7254  1
  Cl  Cl4  4  0.1550  0.0000  0.3750  1
  Cl  Cl5  4  0.1688  0.0000  0.0585  1
]