data_[Ca1La1Y1Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Y  1.2200  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.6962]
_cell_length_b [3.6962]
_cell_length_c [9.4563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaLaYHg]
_chemical_formula_sum '[Ca1 La1 Y1 Hg1]'
_cell_volume [129.1892]
_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  0.5000  0.5000  0.7702  1.0
  La  La1  1  0.0000  0.0000  0.0938  1.0
  Y  Y2  1  0.5000  0.5000  0.3628  1.0
  Hg  Hg3  1  0.0000  0.0000  0.5578  1.0
]