data_[Ca2Tl2Mo2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.8481]
_cell_length_b [6.8481]
_cell_length_c [13.9531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CaTlMoCl6]
_chemical_formula_sum '[Ca2 Tl2 Mo2 Cl12]'
_cell_volume [566.6900]
_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
[
  Ca  Ca0  2  0.3333  0.6667  0.2500  1
  Tl  Tl1  2  0.0000  0.0000  0.0000  1
  Mo  Mo2  2  0.3333  0.6667  0.7500  1
  Cl  Cl3  12  0.0314  0.3836  0.6463  1
]