data_[Ca16Ge4Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6510]
_cell_length_b [13.8984]
_cell_length_c [6.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4GeBi]
_chemical_formula_sum '[Ca16 Ge4 Bi4]'
_cell_volume [786.0741]
_cell_formula_units_Z [4]
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  8  0.1140  0.1725  0.5913  1
  Ca  Ca1  8  0.2116  0.4347  0.7948  1
  Ge  Ge2  4  0.0000  0.0015  0.2500  1
  Bi  Bi3  4  0.0000  0.3646  0.2500  1
]