data_NaLi2Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.18
_cell_length_b   11.18
_cell_length_c   11.18
_cell_angle_alpha   17.6
_cell_angle_beta   17.6
_cell_angle_gamma   17.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Y
_chemical_formula_sum   'Na1 Li2 Y1'
_cell_volume   111.47
_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  Na2  1  0.0  0.0  0.0  1.0
  Li  Li0  1  0.0  0.0  0.78  1.0
  Li  Li1  1  0.0  0.0  0.22  1.0
  Y  Y3  1  0.0  0.0  0.5  1.0

data_NaLi2Y
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.92
_cell_length_b   3.42
_cell_length_c   11.18
_cell_angle_alpha   90.0
_cell_angle_beta   100.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   NaLi2Y
_chemical_formula_sum   'Na2 Li4 Y2'
_cell_volume   222.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Li  Li1  4  0.0  0.0  0.22  1.0
  Y  Y2  2  0.0  0.0  0.5  1.0

Na Li Li Y
Na Li Li Y 0 1 o o - 0 2 o o o 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 