data_[Ca4Hg1Ge3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1481]
_cell_length_b [4.5297]
_cell_length_c [11.2036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca4HgGe3]
_chemical_formula_sum '[Ca4 Hg1 Ge3]'
_cell_volume [210.5114]
_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  0.8599  1
  Ca  Ca1  1  0.0000  0.5000  0.3627  1
  Ca  Ca2  1  0.5000  0.0000  0.1429  1
  Ca  Ca3  1  0.5000  0.5000  0.6314  1
  Hg  Hg4  1  0.5000  0.5000  0.9165  1
  Ge  Ge5  1  0.0000  0.0000  0.5714  1
  Ge  Ge6  1  0.0000  0.5000  0.0877  1
  Ge  Ge7  1  0.5000  0.0000  0.4275  1
]