data_[Ca6Ge2Te8]
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 [Pmn2_1]
_cell_length_a [12.6844]
_cell_length_b [6.3507]
_cell_length_c [6.3524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ca3GeTe4]
_chemical_formula_sum '[Ca6 Ge2 Te8]'
_cell_volume [511.7159]
_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  4  0.2500  0.7511  0.4323  1.0
  Ca  Ca1  2  0.0000  0.2452  0.4348  1.0
  Ge  Ge2  2  0.0000  0.7813  0.9667  1.0
  Te  Te3  4  0.2442  0.7496  0.9331  1.0
  Te  Te4  2  0.0000  0.2305  0.9371  1.0
  Te  Te5  2  0.0000  0.7478  0.4154  1.0
]