data_[Tl2Ni4Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4787]
_cell_length_b [2.8665]
_cell_length_c [5.1819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlNi2Mo]
_chemical_formula_sum '[Tl2 Ni4 Mo2]'
_cell_volume [124.7148]
_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  0.0000  0.5000  1
  Ni  Ni1  4  0.2445  0.0000  0.1981  1
  Mo  Mo2  2  0.0000  0.5000  0.0000  1
]