data_[Ca4Tl4Mo2O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8721]
_cell_length_b [10.0100]
_cell_length_c [6.6918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tl2MoO6]
_chemical_formula_sum '[Ca4 Tl4 Mo2 O12]'
_cell_volume [378.8759]
_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  4  0.0000  0.3353  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1670  0.0000  1.0
  Mo  Mo2  2  0.0000  0.0000  0.5000  1.0
  O  O3  8  0.1931  0.1423  0.6642  1.0
  O  O4  4  0.2224  0.0000  0.3223  1.0
]