data_[Ca2In3Hg1]
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 [Pmm2]
_cell_length_a [3.6147]
_cell_length_b [5.1512]
_cell_length_c [8.7253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca2In3Hg]
_chemical_formula_sum '[Ca2 In3 Hg1]'
_cell_volume [162.4672]
_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  1  0.0000  0.0000  0.4966  1.0
  Ca  Ca1  1  0.0000  0.5000  0.0046  1.0
  In  In2  1  0.5000  0.0000  0.1699  1.0
  In  In3  1  0.5000  0.0000  0.8324  1.0
  In  In4  1  0.5000  0.5000  0.6643  1.0
  Hg  Hg5  1  0.5000  0.5000  0.3322  1.0
]