data_[Ca2In3Hg7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.6647]
_cell_length_b [4.2920]
_cell_length_c [17.3453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2In3Hg7]
_chemical_formula_sum '[Ca2 In3 Hg7]'
_cell_volume [344.2347]
_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  0.3607  0.5000  0.7156  1.0
  In  In1  2  0.2846  0.0000  0.5657  1.0
  In  In2  1  0.5000  0.5000  0.0000  1.0
  Hg  Hg3  2  0.0735  0.5000  0.1544  1.0
  Hg  Hg4  2  0.2065  0.5000  0.4148  1.0
  Hg  Hg5  2  0.4318  0.0000  0.8540  1.0
  Hg  Hg6  1  0.0000  0.0000  0.0000  1.0
]