data_[Ca4Zn2Ge2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0949]
_cell_length_b [4.3826]
_cell_length_c [8.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2ZnGe]
_chemical_formula_sum '[Ca4 Zn2 Ge2]'
_cell_volume [203.6538]
_cell_formula_units_Z [2]
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  0.2046  0.7500  0.9243  1.0
  Ca  Ca1  2  0.2177  0.7500  0.4311  1.0
  Zn  Zn2  2  0.3657  0.2500  0.7200  1.0
  Ge  Ge3  2  0.3553  0.2500  0.2127  1.0
]