data_[Y12In4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2577]
_cell_length_b [14.0609]
_cell_length_c [6.9069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3InSe6]
_chemical_formula_sum '[Y12 In4 Se24]'
_cell_volume [1093.3163]
_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  0.1853  0.0975  0.0158  1.0
  Y  Y1  4  0.0000  0.4059  0.1132  1.0
  In  In2  4  0.0000  0.2031  0.4893  1.0
  Se  Se3  8  0.1631  0.4658  0.8169  1.0
  Se  Se4  8  0.1742  0.2729  0.2822  1.0
  Se  Se5  4  0.0000  0.0330  0.3202  1.0
  Se  Se6  4  0.0000  0.2207  0.8623  1.0
]