data_NaY2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   7.03
_cell_angle_alpha   150.93
_cell_angle_beta   131.8
_cell_angle_gamma   57.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaY2Br
_chemical_formula_sum   'Na1 Y2 Br1'
_cell_volume   124.79
_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
  Y  Y2  1  0.0  0.87  0.52  1.0
  Y  Y3  1  0.76  0.0  0.65  1.0
  Br  Br0  1  0.0  0.0  0.17  1.0

data_NaY2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.74
_cell_length_c   7.03
_cell_angle_alpha   114.1
_cell_angle_beta   104.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaY2Br
_chemical_formula_sum   'Na1 Y2 Br1'
_cell_volume   124.79
_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  Na0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  0.11  0.35  0.11  1.0
  Y  Y2  1  0.48  0.35  0.35  1.0
  Br  Br3  1  0.83  0.83  0.83  1.0

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