data_Li2CaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   137.23
_cell_angle_beta   137.23
_cell_angle_gamma   62.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaCu
_chemical_formula_sum   'Li2 Ca1 Cu1'
_cell_volume   80.72
_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  0.0  0.05  0.41  1.0
  Li  Li3  1  0.05  0.0  0.41  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.81  1.0

data_Li2CaCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   121.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2CaCu
_chemical_formula_sum   'Li4 Ca2 Cu2'
_cell_volume   161.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.48  0.48  0.36  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  2  0.0  0.0  0.81  1.0

Li Li Ca Cu