data_[Ba4Ge4Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.3282]
_cell_length_b [13.7908]
_cell_length_c [6.7883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaGeTe2]
_chemical_formula_sum '[Ba4 Ge4 Te8]'
_cell_volume [592.4193]
_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
[
  Ba  Ba0  4  0.0000  0.2626  0.6592  1
  Ge  Ge1  4  0.2243  0.5000  0.3858  1
  Te  Te2  4  0.0000  0.1051  0.2078  1
  Te  Te3  4  0.0000  0.3497  0.1596  1
]