data_NaY2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   133.32
_cell_angle_beta   133.32
_cell_angle_gamma   68.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaY2Se
_chemical_formula_sum   'Na1 Y2 Se1'
_cell_volume   105.08
_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  Y2  1  0.0  0.32  0.43  1.0
  Y  Y3  1  0.32  0.0  0.43  1.0
  Se  Se1  1  0.0  0.0  0.86  1.0

data_NaY2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   124.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaY2Se
_chemical_formula_sum   'Na2 Y4 Se2'
_cell_volume   210.16
_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+1/2, y+1/2, z'
  4  '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
  Y  Y1  4  0.23  0.34  0.89  1.0
  Se  Se2  2  0.14  0.0  0.14  1.0

Na Y Y Se
Na Y Y Se 0 3 o o - 0 1 o o o 0 2 o o o 1 2 o o o 