data_[Er4Ge4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.9794]
_cell_length_b [6.4529]
_cell_length_c [10.5479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [ErGeS3]
_chemical_formula_sum '[Er4 Ge4 S12]'
_cell_volume [475.0517]
_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
[
  Er  Er0  4  0.1170  0.0739  0.2762  1
  Ge  Ge1  4  0.0921  0.5479  0.4354  1
  S  S2  4  0.1233  0.7318  0.6178  1
  S  S3  4  0.1384  0.7526  0.9435  1
  S  S4  4  0.1385  0.2451  0.8161  1
]