data_BaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   145.32
_cell_angle_beta   142.62
_cell_angle_gamma   51.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP
_chemical_formula_sum   'Ba2 P2'
_cell_volume   128.74
_cell_formula_units_Z   2
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  0.15  0.84  0.89  1.0
  Ba  Ba1  1  0.0  0.47  0.59  1.0
  P  P2  1  0.0  0.16  0.82  1.0
  P  P3  1  0.15  0.16  0.66  1.0

data_BaP
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.3
_cell_length_b   4.62
_cell_length_c   7.21
_cell_angle_alpha   108.69
_cell_angle_beta   107.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaP
_chemical_formula_sum   'Ba2 P2'
_cell_volume   128.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.07  0.46  0.38  1.0
  P  P1  2  0.15  0.08  0.15  1.0

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