data_BaNa2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   123.85
_cell_angle_beta   123.85
_cell_angle_gamma   83.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Mo
_chemical_formula_sum   'Ba1 Na2 Mo1'
_cell_volume   136.44
_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  0.78  0.0  0.21  1.0
  Na  Na2  1  0.0  0.78  0.21  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.41  1.0

data_BaNa2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.91
_cell_angle_alpha   118.08
_cell_angle_beta   118.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Mo
_chemical_formula_sum   'Ba1 Na2 Mo1'
_cell_volume   136.44
_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  0.21  0.42  0.42  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Na  Na2  1  0.42  0.21  0.42  1.0
  Mo  Mo3  1  0.41  0.41  0.41  1.0

Ba Na Na Mo
Ba Na Na Mo 0 3 + o o 0 2 + o o 1 3 o + o 1 2 o + o 2 3 o o o 