data_[Er4Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.9709]
_cell_length_b [6.3535]
_cell_length_c [9.5395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [ErScS3]
_chemical_formula_sum '[Er4 Sc4 S12]'
_cell_volume [422.4983]
_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  0.1011  0.0414  0.5081  1
  Sc  Sc1  4  0.0040  0.5035  0.2618  1
  S  S2  4  0.0498  0.3529  0.0104  1
  S  S3  4  0.1810  0.8231  0.8304  1
  S  S4  4  0.1863  0.8262  0.1843  1
]