data_[Y4Cu4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0157]
_cell_length_b [4.1136]
_cell_length_c [6.5422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YCuSe2]
_chemical_formula_sum '[Y4 Cu4 Se8]'
_cell_volume [377.1864]
_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  4  0.1301  0.7500  0.4886  1.0
  Cu  Cu1  4  0.0447  0.2500  0.1351  1.0
  Se  Se2  4  0.0442  0.2500  0.7515  1.0
  Se  Se3  4  0.2072  0.2500  0.2563  1.0
]