data_[Zr12Tl6Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6161]
_cell_length_b [5.6805]
_cell_length_c [7.9491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr6Tl3Mo]
_chemical_formula_sum '[Zr12 Tl6 Mo2]'
_cell_volume [458.7429]
_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
[
  Zr  Zr0  8  0.1463  0.2518  0.3219  1
  Zr  Zr1  4  0.1298  0.5000  0.9094  1
  Tl  Tl2  4  0.1124  0.0000  0.6843  1
  Tl  Tl3  2  0.0000  0.0000  0.0000  1
  Mo  Mo4  2  0.0000  0.5000  0.5000  1
]