data_[Ca4Cr2Hg2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  Hg  2.0000  1.5000  1.2450
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0111]
_cell_length_b [6.9993]
_cell_length_c [7.4053]
_cell_angle_alpha [88.1629]
_cell_angle_beta [85.5937]
_cell_angle_gamma [65.8254]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2CrHgO6]
_chemical_formula_sum '[Ca4 Cr2 Hg2 O12]'
_cell_volume [283.4037]
_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  0.2040  0.2301  0.5991  1
  Ca  Ca1  2  0.2253  0.2789  0.1234  1
  Cr  Cr2  2  0.2596  0.8005  0.1390  1
  Hg  Hg3  2  0.3068  0.7074  0.6440  1
  O  O4  2  0.0502  0.5942  0.6373  1
  O  O5  2  0.1099  0.9245  0.3262  1
  O  O6  2  0.1327  0.6375  0.0838  1
  O  O7  2  0.2528  0.9716  0.9779  1
  O  O8  2  0.4459  0.3230  0.8247  1
  O  O9  2  0.4713  0.1427  0.3524  1
]