data_[Li4Fe4Cu4Se8S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5340]
_cell_length_b [12.1881]
_cell_length_c [9.4557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiFeCuSe2S]
_chemical_formula_sum '[Li4 Fe4 Cu4 Se8 S4]'
_cell_volume [407.2851]
_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  0.2424  0.7500  1
  Fe  Fe1  4  0.0000  0.5000  0.0000  1
  Cu  Cu2  4  0.0000  0.0418  0.2500  1
  Se  Se3  8  0.0000  0.1415  0.0355  1
  S  S4  4  0.0000  0.4255  0.2500  1
]