data_CaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   6.5
_cell_angle_alpha   115.94
_cell_angle_beta   115.94
_cell_angle_gamma   30.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY
_chemical_formula_sum   'Ca2 Y2'
_cell_volume   144.75
_cell_formula_units_Z   2
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  0.27  0.0  0.15  1.0
  Ca  Ca1  1  0.31  0.0  0.65  1.0
  Y  Y2  1  0.88  0.0  0.21  1.0
  Y  Y3  1  0.7  0.0  0.58  1.0

data_CaY
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.69
_cell_length_b   6.5
_cell_length_c   7.01
_cell_angle_alpha   115.94
_cell_angle_beta   105.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaY
_chemical_formula_sum   'Ca2 Y2'
_cell_volume   144.75
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.25  0.02  1.0
  Y  Y1  2  0.0  0.18  0.41  1.0

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