data_[Y4Er6Th2Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8738]
_cell_length_b [4.0630]
_cell_length_c [8.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Er3ThSe6]
_chemical_formula_sum '[Y4 Er6 Th2 Se12]'
_cell_volume [579.3172]
_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  0.1619  0.0000  0.3256  1
  Er  Er1  4  0.1623  0.0000  0.8336  1
  Er  Er2  2  0.0000  0.5000  0.5000  1
  Th  Th3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.0011  0.0000  0.7368  1
  Se  Se5  4  0.1680  0.5000  0.5858  1
  Se  Se6  4  0.1732  0.5000  0.0824  1
]