data_NaY
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaY
_chemical_formula_sum   'Na4 Y4'
_cell_volume   291.17
_cell_formula_units_Z   4
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
  Na  Na0  1  0.93  0.69  0.85  1.0
  Na  Na1  1  0.0  0.38  0.74  1.0
  Na  Na2  1  0.0  0.38  0.94  1.0
  Na  Na3  1  0.93  0.69  0.05  1.0
  Y  Y4  1  0.0  0.0  0.45  1.0
  Y  Y5  1  0.0  0.0  0.34  1.0
  Y  Y6  1  0.93  0.69  0.34  1.0
  Y  Y7  1  0.0  0.38  0.45  1.0

data_NaY
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaY
_chemical_formula_sum   'Na4 Y4'
_cell_volume   291.17
_cell_formula_units_Z   4
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
  Na  Na0  1  0.0  0.38  0.74  1.0
  Na  Na1  1  0.0  0.38  0.94  1.0
  Na  Na2  1  0.93  0.69  0.05  1.0
  Na  Na3  1  0.93  0.69  0.85  1.0
  Y  Y4  1  0.0  0.0  0.34  1.0
  Y  Y5  1  0.0  0.0  0.45  1.0
  Y  Y6  1  0.0  0.38  0.45  1.0
  Y  Y7  1  0.93  0.69  0.34  1.0

Na Na Na Na Y Y Y Y
Na Na Na Na Y Y Y Y 0 1 + o o 0 2 + o o 0 3 o o + 1 2 o o o 2 3 - o + 4 5 o o o 4 6 - - o 4 7 o o o 5 6 - - o 5 7 o o o 6 7 + o o 