data_[Ba2Ca1Hg1S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.2017]
_cell_length_b [6.2017]
_cell_length_c [5.2866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2CaHgS]
_chemical_formula_sum '[Ba2 Ca1 Hg1 S1]'
_cell_volume [203.3269]
_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
[
  Ba  Ba0  2  0.0000  0.5000  0.0000  1
  Ca  Ca1  1  0.0000  0.0000  0.5000  1
  Hg  Hg2  1  0.5000  0.5000  0.5000  1
  S  S3  1  0.0000  0.0000  0.0000  1
]