data_Li2CaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.67
_cell_angle_alpha   111.45
_cell_angle_beta   111.45
_cell_angle_gamma   53.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaCu
_chemical_formula_sum   'Li2 Ca1 Cu1'
_cell_volume   85.9
_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  Li2  1  0.71  0.0  0.95  1.0
  Li  Li3  1  0.46  0.0  0.68  1.0
  Ca  Ca0  1  0.94  0.0  0.7  1.0
  Cu  Cu1  1  0.26  0.0  0.61  1.0

data_Li2CaCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.53
_cell_length_c   5.67
_cell_angle_alpha   111.45
_cell_angle_beta   90.0
_cell_angle_gamma   116.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaCu
_chemical_formula_sum   'Li2 Ca1 Cu1'
_cell_volume   85.9
_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  0.29  0.05  1.0
  Li  Li1  1  0.0  0.54  0.32  1.0
  Ca  Ca2  1  0.0  0.06  0.3  1.0
  Cu  Cu3  1  0.0  0.74  0.39  1.0

Li Li Ca Cu
Li Li Ca Cu 0 1 o o o 0 2 o o o 1 3 o o o 2 3 + o o 