data_[Ca2Ge2Te6]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.5872]
_cell_length_b [14.6114]
_cell_length_c [18.6941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaGeTe3]
_chemical_formula_sum '[Ca2 Ge2 Te6]'
_cell_volume [1526.1234]
_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  0.0000  0.6278  0.0000  1
  Ge  Ge1  2  0.0000  0.3947  0.0000  1
  Te  Te2  4  0.2032  0.4778  0.0988  1
  Te  Te3  2  0.0000  0.2196  0.0000  1
]