data_[Ca4Ga2Hg5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.8064]
_cell_length_b [3.7714]
_cell_length_c [9.7739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4Ga2Hg5]
_chemical_formula_sum '[Ca4 Ga2 Hg5]'
_cell_volume [287.4220]
_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
[
  Ca  Ca0  2  0.1830  0.5000  0.8715  1.0
  Ca  Ca1  2  0.2664  0.5000  0.4233  1.0
  Ga  Ga2  2  0.0603  0.0000  0.6267  1.0
  Hg  Hg3  2  0.1643  0.0000  0.1463  1.0
  Hg  Hg4  2  0.4324  0.0000  0.6811  1.0
  Hg  Hg5  1  0.5000  0.0000  0.0000  1.0
]