data_[Sr2Ca6Hg4]
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 [Pmc2_1]
_cell_length_a [4.9672]
_cell_length_b [9.9720]
_cell_length_c [8.1647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SrCa3Hg2]
_chemical_formula_sum '[Sr2 Ca6 Hg4]'
_cell_volume [404.4248]
_cell_formula_units_Z [2]
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  2  0.5000  0.4210  0.5277  1
  Ca  Ca1  2  0.0000  0.0744  0.4723  1
  Ca  Ca2  2  0.0000  0.3099  0.8544  1
  Ca  Ca3  2  0.5000  0.1791  0.1471  1
  Hg  Hg4  2  0.0000  0.3737  0.2412  1
  Hg  Hg5  2  0.5000  0.1225  0.7573  1
]