data_Ba2NaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   9.48
_cell_angle_alpha   103.03
_cell_angle_beta   103.03
_cell_angle_gamma   58.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NaSe
_chemical_formula_sum   'Ba2 Na1 Se1'
_cell_volume   177.16
_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
  Ba  Ba0  1  0.67  0.0  0.77  1.0
  Ba  Ba1  1  0.2  0.0  0.39  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.93  0.0  0.58  1.0

data_Ba2NaSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.65
_cell_length_b   4.76
_cell_length_c   9.48
_cell_angle_alpha   103.03
_cell_angle_beta   90.0
_cell_angle_gamma   119.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NaSe
_chemical_formula_sum   'Ba2 Na1 Se1'
_cell_volume   177.16
_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
  Ba  Ba0  1  0.0  0.33  0.23  1.0
  Ba  Ba1  1  0.0  0.8  0.61  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.07  0.42  1.0

Ba Ba Na Se
Ba Ba Na Se 0 3 o o o 0 2 + o + 1 3 - o o 