data_CaLa2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   6.62
_cell_angle_alpha   97.42
_cell_angle_beta   97.42
_cell_angle_gamma   33.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Zr
_chemical_formula_sum   'Ca1 La2 Zr1'
_cell_volume   130.56
_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  0.41  0.0  0.81  1.0
  La  La2  1  0.12  0.0  0.75  1.0
  Zr  Zr3  1  0.27  0.0  0.28  1.0

data_CaLa2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.97
_cell_length_c   6.62
_cell_angle_alpha   97.42
_cell_angle_beta   90.0
_cell_angle_gamma   106.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Zr
_chemical_formula_sum   'Ca1 La2 Zr1'
_cell_volume   130.56
_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  0.59  0.19  1.0
  La  La2  1  0.0  0.88  0.25  1.0
  Zr  Zr3  1  0.0  0.73  0.72  1.0

Ca La La Zr
Ca La La Zr 0 2 o o - 0 3 o o o 1 2 o o o 