data_[Sr2Ca6Hg2]
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 [P2_1/m]
_cell_length_a [6.2259]
_cell_length_b [7.8510]
_cell_length_c [8.3390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrCa3Hg]
_chemical_formula_sum '[Sr2 Ca6 Hg2]'
_cell_volume [400.6851]
_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  0.4799  0.2500  0.4245  1.0
  Ca  Ca1  4  0.0534  0.0124  0.7352  1.0
  Ca  Ca2  2  0.3906  0.7500  0.0774  1.0
  Hg  Hg3  2  0.1557  0.2500  0.0491  1.0
]