data_[Ca4Hg4Mo4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  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 [12.0020]
_cell_length_b [6.8138]
_cell_length_c [7.0777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaHgMoO4]
_chemical_formula_sum '[Ca4 Hg4 Mo4 O16]'
_cell_volume [562.9838]
_cell_formula_units_Z [4]
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  0.2144  0.5000  0.8446  1.0
  Hg  Hg1  4  0.0300  0.0000  0.7384  1.0
  Mo  Mo2  4  0.1359  0.5000  0.2635  1.0
  O  O3  8  0.1814  0.2932  0.1384  1.0
  O  O4  4  0.0161  0.5000  0.7674  1.0
  O  O5  4  0.2044  0.5000  0.5148  1.0
]