data_CaLa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.71
_cell_angle_alpha   148.7
_cell_angle_beta   130.94
_cell_angle_gamma   59.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Fe
_chemical_formula_sum   'Ca1 La2 Fe1'
_cell_volume   117.32
_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  0.54  1.0
  La  La2  1  0.0  0.0  0.74  1.0
  La  La3  1  0.81  0.0  0.86  1.0
  Fe  Fe1  1  0.0  0.78  0.17  1.0

data_CaLa2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.57
_cell_length_c   6.71
_cell_angle_alpha   114.53
_cell_angle_beta   105.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Fe
_chemical_formula_sum   'Ca1 La2 Fe1'
_cell_volume   117.32
_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  0.46  0.46  0.46  1.0
  La  La1  1  0.26  0.26  0.26  1.0
  La  La2  1  0.95  0.14  0.95  1.0
  Fe  Fe3  1  0.83  0.62  0.62  1.0

Ca La La Fe