data_[Sr3Ca1Hg2]
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 [P4mm]
_cell_length_a [3.9832]
_cell_length_b [3.9832]
_cell_length_c [13.8599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Sr3CaHg2]
_chemical_formula_sum '[Sr3 Ca1 Hg2]'
_cell_volume [219.9047]
_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  0.0000  0.8716  1
  Sr  Sr1  1  0.5000  0.5000  0.3531  1
  Sr  Sr2  1  0.5000  0.5000  0.6307  1
  Ca  Ca3  1  0.0000  0.0000  0.1357  1
  Hg  Hg4  1  0.0000  0.0000  0.4921  1
  Hg  Hg5  1  0.5000  0.5000  0.0167  1
]