data_[Tl2Tc2Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Tc  1.9000  1.3500  0.7417
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.0847]
_cell_length_b [3.0847]
_cell_length_c [11.4271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [TlTcMo]
_chemical_formula_sum '[Tl2 Tc2 Mo2]'
_cell_volume [108.7316]
_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  0.3315  1
  Tc  Tc1  2  0.0000  0.0000  0.6447  1
  Mo  Mo2  2  0.0000  0.0000  0.0238  1
]