data_[Li12Cu2Se8]
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 [Imm2]
_cell_length_a [3.6791]
_cell_length_b [13.8328]
_cell_length_c [7.6049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li6CuSe4]
_chemical_formula_sum '[Li12 Cu2 Se8]'
_cell_volume [387.0280]
_cell_formula_units_Z [2]
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  0.1158  0.7098  1.0
  Li  Li1  4  0.0000  0.3159  0.9186  1.0
  Li  Li2  4  0.0000  0.3556  0.5367  1.0
  Cu  Cu3  2  0.0000  0.0000  0.2785  1.0
  Se  Se4  4  0.0000  0.2525  0.2315  1.0
  Se  Se5  2  0.0000  0.0000  0.9726  1.0
  Se  Se6  2  0.0000  0.5000  0.9745  1.0
]