data_BaNa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2As
_chemical_formula_sum   'Ba1 Na2 As1'
_cell_volume   126.79
_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
  Ba  Ba1  1  0.39  0.39  0.0  1.0
  Na  Na2  1  0.39  0.0  0.77  1.0
  Na  Na3  1  0.0  0.39  0.77  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaNa2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNa2As
_chemical_formula_sum   'Ba2 Na4 As2'
_cell_volume   253.58
_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
  Ba  Ba0  2  0.39  0.0  0.0  1.0
  Na  Na1  4  0.2  0.2  0.77  1.0
  As  As2  2  0.0  0.0  0.0  1.0

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