data_BaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP2
_chemical_formula_sum   'Ba2 P4'
_cell_volume   162.64
_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  0.06  0.5  0.89  1.0
  Ba  Ba1  1  0.06  0.5  0.63  1.0
  P  P2  1  0.06  0.12  0.89  1.0
  P  P3  1  0.06  0.02  0.89  1.0
  P  P4  1  0.06  0.98  0.63  1.0
  P  P5  1  0.06  0.88  0.63  1.0

data_BaP2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.11
_cell_length_b   6.4
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.74
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaP2
_chemical_formula_sum   'Ba2 P4'
_cell_volume   162.64
_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  0.5  0.5  0.63  1.0
  P  P1  2  0.02  0.02  0.37  1.0
  P  P2  2  0.12  0.12  0.37  1.0

Ba Ba P P P P