data_Ba3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   136.75
_cell_angle_beta   136.75
_cell_angle_gamma   62.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3P
_chemical_formula_sum   'Ba3 P1'
_cell_volume   153.03
_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  0.55  0.0  0.95  1.0
  Ba  Ba1  1  0.0  0.0  0.9  1.0
  Ba  Ba2  1  0.0  0.55  0.95  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Ba3P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   121.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3P
_chemical_formula_sum   'Ba6 P2'
_cell_volume   306.07
_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  4  0.32  0.27  0.6  1.0
  Ba  Ba1  2  0.1  0.0  0.1  1.0
  P  P2  2  0.0  0.0  0.0  1.0

Ba Ba Ba P
Ba Ba Ba P 0 2 o - - 0 2 + - o 0 2 + o + 0 1 o o o 0 1 + o o 0 3 + o + 1 3 o o + 1 2 o - o 1 2 o o o 2 3 o + + 