data_LiCuSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   132.13
_cell_angle_beta   132.13
_cell_angle_gamma   70.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuSi2
_chemical_formula_sum   'Li1 Cu1 Si2'
_cell_volume   52.4
_cell_formula_units_Z   1
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  Li1  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.87  0.88  1.0
  Si  Si2  1  0.87  0.0  0.88  1.0
  Si  Si3  1  0.0  0.0  0.77  1.0

data_LiCuSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   4.6
_cell_angle_alpha   113.94
_cell_angle_beta   113.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuSi2
_chemical_formula_sum   'Li1 Cu1 Si2'
_cell_volume   52.4
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.02  0.88  0.02  1.0
  Si  Si2  1  0.77  0.77  0.77  1.0
  Si  Si3  1  0.88  0.02  0.02  1.0

Li Cu Si Si
Li Cu Si Si 0 2 - o - 0 1 o - - 0 3 o o - 1 3 o + o 2 3 + o o 