data_Ba4BP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4BP
_chemical_formula_sum   'Ba4 B1 P1'
_cell_volume   222.31
_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  0.0  0.71  0.78  1.0
  Ba  Ba2  1  0.71  0.0  0.78  1.0
  Ba  Ba3  1  0.71  0.0  0.81  1.0
  Ba  Ba4  1  0.0  0.71  0.81  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  P  P5  1  0.71  0.71  0.8  1.0

data_Ba4BP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba4BP
_chemical_formula_sum   'Ba8 B2 P2'
_cell_volume   444.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.35  0.35  0.78  1.0
  Ba  Ba1  4  0.35  0.35  0.81  1.0
  B  B2  2  0.0  0.0  0.0  1.0
  P  P3  2  0.21  0.5  0.8  1.0

Ba Ba Ba Ba B P
Ba Ba Ba Ba B P 0 3 o o o 0 4 o + + 0 5 - o o 1 2 o o o 1 4 + o + 1 5 o - o 2 4 + o + 2 5 o - o 3 4 o + + 3 5 - o o 