data_CaLaY2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   146.03
_cell_angle_beta   128.9
_cell_angle_gamma   62.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaY2
_chemical_formula_sum   'Ca1 La1 Y2'
_cell_volume   141.58
_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  0.0  0.89  1.0
  Y  Y2  1  0.02  0.0  0.89  1.0
  Y  Y3  1  0.0  0.98  0.0  1.0

data_CaLaY2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   5.96
_cell_length_c   6.9
_cell_angle_alpha   115.55
_cell_angle_beta   106.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaY2
_chemical_formula_sum   'Ca1 La1 Y2'
_cell_volume   141.58
_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  0.89  0.89  1.0
  Y  Y2  1  0.0  0.89  0.87  1.0
  Y  Y3  1  0.02  0.03  0.03  1.0

Ca La Y Y