data_CaLa2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Cl
_chemical_formula_sum   'Ca1 La2 Cl1'
_cell_volume   130.57
_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
  Ca  Ca0  1  0.0  0.0  0.04  1.0
  La  La2  1  0.8  0.8  0.94  1.0
  La  La3  1  0.8  0.8  0.14  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaLa2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaLa2Cl
_chemical_formula_sum   'Ca2 La4 Cl2'
_cell_volume   261.14
_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
  Ca  Ca0  2  0.0  0.0  0.04  1.0
  La  La1  2  0.3  0.5  0.14  1.0
  La  La2  2  0.3  0.5  0.94  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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