data_[Ba2Sr1Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.1844]
_cell_length_b [4.1844]
_cell_length_c [11.0050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ba2SrHg]
_chemical_formula_sum '[Ba2 Sr1 Hg1]'
_cell_volume [192.6889]
_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  1  0.0000  0.0000  0.9886  1.0
  Ba  Ba1  1  0.5000  0.5000  0.3196  1.0
  Sr  Sr2  1  0.5000  0.5000  0.6792  1.0
  Hg  Hg3  1  0.0000  0.0000  0.5126  1.0
]