data_[Y12Ga4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2360]
_cell_length_b [13.9765]
_cell_length_c [6.7826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3GaSe6]
_chemical_formula_sum '[Y12 Ga4 Se24]'
_cell_volume [1065.1307]
_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  0.1838  0.0981  0.0147  1.0
  Y  Y1  4  0.0000  0.4037  0.1145  1.0
  Ga  Ga2  4  0.0000  0.2019  0.4792  1.0
  Se  Se3  8  0.1629  0.4664  0.8162  1.0
  Se  Se4  8  0.1679  0.2679  0.2959  1.0
  Se  Se5  4  0.0000  0.0395  0.3313  1.0
  Se  Se6  4  0.0000  0.2183  0.8359  1.0
]