data_NaTaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55
_cell_length_b   7.55
_cell_length_c   7.55
_cell_angle_alpha   153.9
_cell_angle_beta   153.16
_cell_angle_gamma   37.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaSe2
_chemical_formula_sum   'Na1 Ta1 Se2'
_cell_volume   85.48
_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  0.08  1.0
  Ta  Ta3  1  0.71  0.0  0.4  1.0
  Se  Se1  1  0.71  0.0  0.45  1.0
  Se  Se2  1  0.0  0.0  0.51  1.0

data_NaTaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.51
_cell_length_c   7.55
_cell_angle_alpha   103.42
_cell_angle_beta   103.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaSe2
_chemical_formula_sum   'Na1 Ta1 Se2'
_cell_volume   85.48
_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  0.92  0.92  0.92  1.0
  Ta  Ta1  1  0.31  0.6  0.31  1.0
  Se  Se2  1  0.25  0.55  0.25  1.0
  Se  Se3  1  0.49  0.49  0.49  1.0

Na Ta Se Se