data_CaLa2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   7.03
_cell_angle_alpha   150.55
_cell_angle_beta   133.6
_cell_angle_gamma   55.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Cu
_chemical_formula_sum   'Ca1 La2 Cu1'
_cell_volume   122.71
_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  0.0  1.0
  La  La2  1  0.79  0.0  0.72  1.0
  La  La3  1  0.0  0.77  0.49  1.0
  Cu  Cu1  1  0.0  0.0  0.21  1.0

data_CaLa2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.54
_cell_length_c   7.03
_cell_angle_alpha   113.2
_cell_angle_beta   104.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Cu
_chemical_formula_sum   'Ca1 La2 Cu1'
_cell_volume   122.71
_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  0.0  1.0
  La  La1  1  0.0  0.72  0.93  1.0
  La  La2  1  0.23  0.72  0.72  1.0
  Cu  Cu3  1  0.0  0.21  0.21  1.0

Ca La La Cu