data_[Y4Lu4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Lu  1.2700  1.7500  1.0010
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.0082]
_cell_length_b [12.1854]
_cell_length_c [7.0600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [YLuSe3]
_chemical_formula_sum '[Y4 Lu4 Se12]'
_cell_volume [569.3502]
_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  2  0.0000  0.5810  0.5000  1.0
  Y  Y1  2  0.0000  0.7472  0.0000  1.0
  Lu  Lu2  2  0.0000  0.0797  0.0000  1.0
  Lu  Lu3  2  0.0000  0.4130  0.0000  1.0
  Se  Se4  4  0.2429  0.2430  0.2412  1.0
  Se  Se5  4  0.2436  0.5767  0.2436  1.0
  Se  Se6  4  0.2492  0.4178  0.7602  1.0
]