data_BaP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   130.44
_cell_angle_beta   105.64
_cell_angle_gamma   94.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP3
_chemical_formula_sum   'Ba1 P3'
_cell_volume   96.48
_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  0.0  0.0  0.52  1.0
  P  P1  1  0.0  0.14  0.44  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.18  0.0  0.09  1.0

data_BaP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   74.36
_cell_angle_beta   65.22
_cell_angle_gamma   65.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaP3
_chemical_formula_sum   'Ba1 P3'
_cell_volume   96.48
_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  -0.0  0.0  0.52  1.0
  P  P1  1  -0.0  0.82  0.09  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.14  0.0  0.29  1.0

Ba P P P