data_BaBP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.05
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   93.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBP2
_chemical_formula_sum   'Ba1 B1 P2'
_cell_volume   92.79
_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  Ba1  1  0.07  0.03  0.14  1.0
  B  B0  1  0.47  0.0  0.22  1.0
  P  P2  1  0.44  0.0  0.8  1.0
  P  P3  1  0.03  0.03  0.49  1.0

data_BaBP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.52
_cell_length_c   5.07
_cell_angle_alpha   93.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBP2
_chemical_formula_sum   'Ba1 B1 P2'
_cell_volume   92.79
_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  0.97  0.93  0.86  1.0
  B  B1  1  0.0  0.53  0.78  1.0
  P  P2  1  0.0  0.56  0.2  1.0
  P  P3  1  0.97  0.97  0.51  1.0

Ba B P P