data_Na2LiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   136.32
_cell_angle_beta   133.74
_cell_angle_gamma   65.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiSe
_chemical_formula_sum   'Na2 Li1 Se1'
_cell_volume   91.89
_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  0.25  0.29  1.0
  Na  Na2  1  0.13  0.0  0.52  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.81  1.0

data_Na2LiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.49
_cell_length_c   5.72
_cell_angle_alpha   113.13
_cell_angle_beta   111.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiSe
_chemical_formula_sum   'Na2 Li1 Se1'
_cell_volume   91.89
_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  0.52  0.39  1.0
  Na  Na1  1  0.75  0.04  0.04  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.81  0.81  1.0

Na Na Li Se