data_BaBP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBP2
_chemical_formula_sum   'Ba2 B2 P4'
_cell_volume   233.38
_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  Ba2  1  0.0  0.0  0.0  1.0
  Ba  Ba3  1  0.0  0.0  0.14  1.0
  B  B0  1  0.88  0.38  0.07  1.0
  B  B1  1  0.88  0.62  0.21  1.0
  P  P4  1  0.88  0.65  0.02  1.0
  P  P5  1  0.88  0.35  0.88  1.0
  P  P6  1  0.88  0.35  0.26  1.0
  P  P7  1  0.88  0.65  0.4  1.0

data_BaBP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBP2
_chemical_formula_sum   'Ba2 B2 P4'
_cell_volume   233.38
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.14  1.0
  B  B2  1  0.88  0.38  0.07  1.0
  B  B3  1  0.88  0.62  0.21  1.0
  P  P4  1  0.88  0.35  0.26  1.0
  P  P5  1  0.88  0.35  0.88  1.0
  P  P6  1  0.88  0.65  0.02  1.0
  P  P7  1  0.88  0.65  0.4  1.0

Ba Ba B B P P P P