data_[Sr6Ca6Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.5136]
_cell_length_b [16.2397]
_cell_length_c [7.8416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [SrCaHg]
_chemical_formula_sum '[Sr6 Ca6 Hg6]'
_cell_volume [702.1293]
_cell_formula_units_Z [6]
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
[
  Sr  Sr0  4  0.0000  0.3578  0.6407  1.0
  Sr  Sr1  2  0.0000  0.0000  0.7664  1.0
  Ca  Ca2  4  0.0000  0.3159  0.1286  1.0
  Ca  Ca3  2  0.0000  0.0000  0.2961  1.0
  Hg  Hg4  4  0.0000  0.1805  0.4217  1.0
  Hg  Hg5  2  0.0000  0.5000  0.9933  1.0
]