data_[Ba2Sn3Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.0585]
_cell_length_b [5.0616]
_cell_length_c [8.4390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba2Sn3Hg]
_chemical_formula_sum '[Ba2 Sn3 Hg1]'
_cell_volume [216.0735]
_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  0.5069  1.0
  Ba  Ba1  1  0.0000  0.5000  0.9927  1.0
  Sn  Sn2  1  0.5000  0.0000  0.1750  1.0
  Sn  Sn3  1  0.5000  0.0000  0.8338  1.0
  Sn  Sn4  1  0.5000  0.5000  0.6642  1.0
  Hg  Hg5  1  0.5000  0.5000  0.3274  1.0
]