data_[Y6Er4Th2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0801]
_cell_length_b [3.9154]
_cell_length_c [7.8778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3Er2ThS6]
_chemical_formula_sum '[Y6 Er4 Th2 S12]'
_cell_volume [513.4550]
_cell_formula_units_Z [2]
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
[
  Y  Y0  4  0.1622  0.0000  0.8340  1
  Y  Y1  2  0.0000  0.5000  0.5000  1
  Er  Er2  4  0.1647  0.0000  0.3299  1
  Th  Th3  2  0.0000  0.5000  0.0000  1
  S  S4  4  0.0025  0.0000  0.2616  1
  S  S5  4  0.1692  0.5000  0.5806  1
  S  S6  4  0.1721  0.5000  0.0904  1
]