data_[Li16Cu20Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0028]
_cell_length_b [18.3261]
_cell_length_c [14.4810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li4Cu5Se6]
_chemical_formula_sum '[Li16 Cu20 Se24]'
_cell_volume [1062.2466]
_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
[
  Li  Li0  4  0.0000  0.0137  0.0108  1
  Li  Li1  4  0.0000  0.0238  0.7731  1
  Li  Li2  4  0.0000  0.1812  0.2892  1
  Li  Li3  4  0.0000  0.1900  0.9484  1
  Cu  Cu4  4  0.0000  0.1385  0.6285  1
  Cu  Cu5  4  0.0000  0.2904  0.6296  1
  Cu  Cu6  4  0.0000  0.3569  0.9893  1
  Cu  Cu7  4  0.0000  0.3618  0.2608  1
  Cu  Cu8  4  0.0000  0.4266  0.6831  1
  Se  Se9  4  0.0000  0.1299  0.1136  1
  Se  Se10  4  0.0000  0.2172  0.7710  1
  Se  Se11  4  0.0000  0.2179  0.4875  1
  Se  Se12  4  0.0000  0.4297  0.8489  1
  Se  Se13  4  0.0000  0.4384  0.3973  1
  Se  Se14  4  0.0000  0.4461  0.1244  1
]