data_[Sr1Ca2Hg1Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.4284]
_cell_length_b [8.4508]
_cell_length_c [6.6024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SrCa2HgCl8]
_chemical_formula_sum '[Sr1 Ca2 Hg1 Cl8]'
_cell_volume [358.6729]
_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
[
  Sr  Sr0  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.2424  0.5000  1.0
  Hg  Hg2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.2238  0.2343  0.1744  1.0
  Cl  Cl4  2  0.2778  0.0000  0.6742  1.0
  Cl  Cl5  2  0.2900  0.5000  0.6629  1.0
]