data_[Tl1Si1Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.0657]
_cell_length_b [4.4763]
_cell_length_c [5.4012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TlSiMo2]
_chemical_formula_sum '[Tl1 Si1 Mo2]'
_cell_volume [71.3565]
_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  0.3053  0.5000  0.7378  1
  Si  Si1  1  0.6198  0.0000  0.4507  1
  Mo  Mo2  1  0.6408  0.5000  0.2607  1
  Mo  Mo3  1  0.9342  0.0000  0.0508  1
]