data_LiCa2La
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.1
_cell_length_b   12.1
_cell_length_c   12.1
_cell_angle_alpha   17.89
_cell_angle_beta   17.89
_cell_angle_gamma   17.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2La
_chemical_formula_sum   'Li1 Ca2 La1'
_cell_volume   145.94
_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  Ca0  1  0.0  0.0  0.61  1.0
  Ca  Ca1  1  0.0  0.0  0.11  1.0
  La  La2  1  0.0  0.0  0.86  1.0

data_LiCa2La
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.52
_cell_length_b   3.76
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   100.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCa2La
_chemical_formula_sum   'Li2 Ca4 La2'
_cell_volume   291.89
_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  2  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.0  0.0  0.39  1.0
  Ca  Ca2  2  0.0  0.0  0.89  1.0
  La  La3  2  0.0  0.0  0.14  1.0

Li Ca Ca La
Li Ca Ca La 0 2 o o o 0 3 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 