data_CaLa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57
_cell_length_b   8.57
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2
_chemical_formula_sum   'Ca3 La6'
_cell_volume   362.46
_cell_formula_units_Z   3
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  0.95  0.85  1.0
  Ca  Ca1  1  0.29  0.47  0.85  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  La  La3  1  0.98  0.0  0.85  1.0
  La  La4  1  0.01  0.71  0.85  1.0
  La  La5  1  0.3  0.71  0.85  1.0
  La  La6  1  0.85  0.0  0.0  1.0
  La  La7  1  0.58  0.2  0.0  1.0
  La  La8  1  0.86  0.23  0.0  1.0

data_CaLa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.7
_cell_length_b   8.57
_cell_length_c   8.57
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2
_chemical_formula_sum   'Ca3 La6'
_cell_volume   362.46
_cell_formula_units_Z   3
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  0.0  1.0
  Ca  Ca1  1  0.85  -0.0  0.95  1.0
  Ca  Ca2  1  0.85  0.29  0.47  1.0
  La  La3  1  -0.0  0.86  0.23  1.0
  La  La4  1  -0.0  0.58  0.2  1.0
  La  La5  1  0.0  0.85  0.0  1.0
  La  La6  1  0.85  0.01  0.71  1.0
  La  La7  1  0.85  0.3  0.71  1.0
  La  La8  1  0.85  0.98  0.0  1.0

Ca Ca Ca La La La La La La