data_BaNaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaP
_chemical_formula_sum   'Ba3 Na3 P3'
_cell_volume   257.34
_cell_formula_units_Z   3
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  0.66  0.0  0.0  1.0
  Ba  Ba1  1  0.65  0.86  0.0  1.0
  Ba  Ba2  1  0.67  0.04  0.0  1.0
  Na  Na3  1  0.9  0.0  0.34  1.0
  Na  Na4  1  0.05  0.64  0.34  1.0
  Na  Na5  1  0.03  0.25  0.34  1.0
  P  P6  1  0.98  0.3  0.34  1.0
  P  P7  1  0.0  0.6  0.34  1.0
  P  P8  1  0.0  0.0  0.0  1.0

data_BaNaP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaP
_chemical_formula_sum   'Ba3 Na3 P3'
_cell_volume   257.34
_cell_formula_units_Z   3
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  0.66  0.0  1.0
  Ba  Ba1  1  0.0  0.67  0.04  1.0
  Ba  Ba2  1  0.0  0.65  0.86  1.0
  Na  Na3  1  0.34  0.03  0.25  1.0
  Na  Na4  1  0.34  0.05  0.64  1.0
  Na  Na5  1  0.34  0.9  0.0  1.0
  P  P6  1  0.0  0.0  0.0  1.0
  P  P7  1  0.34  0.0  0.6  1.0
  P  P8  1  0.34  0.98  0.3  1.0

Ba Ba Ba Na Na Na P P P
Ba Ba Ba Na Na Na P P P 0 2 o o o 0 1 o - o 3 8 + o o 3 5 + o o 4 7 o o o 5 6 - o o 