data_CaY3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY3
_chemical_formula_sum   'Ca2 Y6'
_cell_volume   275.02
_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  0.68  0.12  0.4  1.0
  Ca  Ca1  1  0.0  0.25  0.47  1.0
  Y  Y2  1  0.86  0.32  0.4  1.0
  Y  Y3  1  0.14  0.32  0.4  1.0
  Y  Y4  1  0.0  0.1  0.4  1.0
  Y  Y5  1  0.82  0.05  0.47  1.0
  Y  Y6  1  0.54  0.05  0.47  1.0
  Y  Y7  1  0.68  0.27  0.47  1.0

data_CaY3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.87
_cell_length_b   7.36
_cell_length_c   7.36
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaY3
_chemical_formula_sum   'Ca2 Y6'
_cell_volume   275.02
_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  0.03  0.66  0.06  1.0
  Y  Y1  2  0.03  0.2  0.86  1.0
  Y  Y2  2  0.03  0.34  0.09  1.0
  Y  Y3  2  0.03  0.48  0.86  1.0

Ca Ca Y Y Y Y Y Y
Ca Ca Y Y Y Y Y Y 0 6 o o o 0 7 o o o 0 2 o o o 0 5 o o o 1 4 o o o 1 3 o o o 1 2 - o o 1 5 - o o 2 7 o o o 4 5 - o o 