data_[Cr4Ge4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0256]
_cell_length_b [20.3544]
_cell_length_c [6.9433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CrGeTe3]
_chemical_formula_sum '[Cr4 Ge4 Te12]'
_cell_volume [568.9291]
_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
[
  Cr  Cr0  4  0.0000  0.1734  0.5037  1.0
  Ge  Ge1  4  0.0000  0.3541  0.4744  1.0
  Te  Te2  4  0.0000  0.0800  0.7880  1.0
  Te  Te3  4  0.0000  0.2542  0.1773  1.0
  Te  Te4  4  0.0000  0.4002  0.8507  1.0
]