data_CaY3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   3.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY3
_chemical_formula_sum   'Ca1 Y3'
_cell_volume   136.25
_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
  Y  Y1  1  0.82  0.58  0.82  1.0
  Y  Y2  1  0.82  0.42  0.82  1.0
  Y  Y3  1  0.64  0.0  0.0  1.0

data_CaY3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   109.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY3
_chemical_formula_sum   'Ca1 Y3'
_cell_volume   136.25
_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
  Y  Y1  1  0.0  0.64  0.0  1.0
  Y  Y2  1  0.82  0.82  0.42  1.0
  Y  Y3  1  0.82  0.82  0.58  1.0

Ca Y Y Y
Ca Y Y Y 0 1 - - - 0 3 - o o 1 2 o o o 2 3 o o + 