data_[Ca4Tl6Mo2O12]
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 [5.8329]
_cell_length_b [10.0741]
_cell_length_c [7.2087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tl3MoO6]
_chemical_formula_sum '[Ca4 Tl6 Mo2 O12]'
_cell_volume [404.7419]
_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  0.3332  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1617  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Mo  Mo3  2  0.0000  0.0000  0.0000  1.0
  O  O4  8  0.1989  0.1410  0.1570  1.0
  O  O5  4  0.2235  0.0000  0.8405  1.0
]