data_[Li2Cu2S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6599]
_cell_length_b [3.4118]
_cell_length_c [6.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCuS2]
_chemical_formula_sum '[Li2 Cu2 S4]'
_cell_volume [140.5239]
_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  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu1  2  0.0000  0.5000  0.0000  1.0
  S  S2  4  0.1227  0.0000  0.2663  1.0
]