data_[Ca1Hg1I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6208]
_cell_length_b [4.4212]
_cell_length_c [7.7269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7384]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaHgI4]
_chemical_formula_sum '[Ca1 Hg1 I4]'
_cell_volume [259.4541]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1
  Hg  Hg1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.2300  0.5000  0.1746  1
  I  I3  2  0.2381  0.0000  0.6861  1
]