data_CaLa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   9.01
_cell_angle_alpha   103.54
_cell_angle_beta   103.54
_cell_angle_gamma   29.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2
_chemical_formula_sum   'Ca2 La4'
_cell_volume   232.18
_cell_formula_units_Z   2
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  0.4  0.0  0.61  1.0
  Ca  Ca1  1  0.52  0.0  0.14  1.0
  La  La2  1  0.75  0.0  0.57  1.0
  La  La3  1  0.05  0.0  0.47  1.0
  La  La4  1  0.87  0.0  0.27  1.0
  La  La5  1  0.16  0.0  0.18  1.0

data_CaLa2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.77
_cell_length_b   7.3
_cell_length_c   9.01
_cell_angle_alpha   103.54
_cell_angle_beta   90.0
_cell_angle_gamma   104.95
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaLa2
_chemical_formula_sum   'Ca2 La4'
_cell_volume   232.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.44  0.74  1.0
  La  La1  2  0.0  0.09  0.6  1.0
  La  La2  2  0.0  0.21  0.31  1.0

Ca Ca La La La La