data_[Be4Ge4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1596]
_cell_length_b [3.5073]
_cell_length_c [12.0456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BeGeS3]
_chemical_formula_sum '[Be4 Ge4 S12]'
_cell_volume [511.0271]
_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
[
  Be  Be0  4  0.1623  0.5000  0.8208  1
  Ge  Ge1  4  0.1012  0.0000  0.2696  1
  S  S2  4  0.0862  0.0000  0.7801  1
  S  S3  4  0.1354  0.5000  0.3866  1
  S  S4  4  0.1800  0.0000  0.1150  1
]