data_LiCa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   136.54
_cell_angle_beta   136.54
_cell_angle_gamma   63.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Au
_chemical_formula_sum   'Li1 Ca2 Au1'
_cell_volume   103.53
_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  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.16  1.0
  Ca  Ca2  1  0.0  0.24  0.58  1.0
  Au  Au0  1  0.24  0.0  0.58  1.0

data_LiCa2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   6.05
_cell_angle_alpha   111.73
_cell_angle_beta   111.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Au
_chemical_formula_sum   'Li1 Ca2 Au1'
_cell_volume   103.53
_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
  Ca  Ca1  1  0.16  0.16  0.16  1.0
  Ca  Ca2  1  0.34  0.58  0.34  1.0
  Au  Au3  1  0.58  0.34  0.34  1.0

Li Ca Ca Au