data_[Y12As4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1028]
_cell_length_b [13.8853]
_cell_length_c [6.9690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3AsSe6]
_chemical_formula_sum '[Y12 As4 Se24]'
_cell_volume [1074.3816]
_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
[
  Y  Y0  8  0.1819  0.0998  0.0153  1.0
  Y  Y1  4  0.0000  0.4036  0.1166  1.0
  As  As2  4  0.0000  0.1783  0.4916  1.0
  Se  Se3  8  0.1628  0.2609  0.3114  1.0
  Se  Se4  8  0.1649  0.4689  0.8179  1.0
  Se  Se5  4  0.0000  0.0129  0.2573  1.0
  Se  Se6  4  0.0000  0.2319  0.8600  1.0
]