data_NaLaY4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLaY4
_chemical_formula_sum   'Na1 La1 Y4'
_cell_volume   218.05
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  La  La0  1  0.17  0.17  0.17  1.0
  Y  Y2  1  0.96  0.96  0.6  1.0
  Y  Y3  1  0.96  0.6  0.96  1.0
  Y  Y4  1  0.6  0.96  0.96  1.0
  Y  Y5  1  0.6  0.6  0.6  1.0

data_NaLaY4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   16.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaLaY4
_chemical_formula_sum   'Na3 La3 Y12'
_cell_volume   654.15
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  La  La1  3  0.0  0.0  0.83  1.0
  Y  Y2  9  0.21  0.43  0.83  1.0
  Y  Y3  3  0.0  0.0  0.4  1.0

Na La Y Y Y Y
NaLaY4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 4-coordinate geometry to one La(1), three equivalent Y(1), and three equivalent Y(2) atoms. The Na(1)-La(1) bond length is 2.74 Å. All Na(1)-Y(1) bond lengths are 3.04 Å. All Na(1)-Y(2) bond lengths are 4.06 Å. La(1) is bonded to one Na(1), three equivalent Y(1), and three equivalent Y(2) atoms to form corner-sharing LaNaY6 trigonal pyramids. All La(1)-Y(1) bond lengths are 2.50 Å. All La(1)-Y(2) bond lengths are 4.23 Å. There are two inequivalent Y sites. In the first Y site, Y(2) is bonded in a 15-coordinate geometry to three equivalent Na(1), three equivalent La(1), and nine equivalent Y(1) atoms. There are six shorter (3.76 Å) and three longer (4.19 Å) Y(2)-Y(1) bond lengths. In the second Y site, Y(1) is bonded in a 4-coordinate geometry to one Na(1), one La(1), two equivalent Y(1), and three equivalent Y(2) atoms. Both Y(1)-Y(1) bond lengths are 2.42 Å.