data_ZrBP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBP2
_chemical_formula_sum   'Zr2 B2 P4'
_cell_volume   179.13
_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
  Zr  Zr6  1  0.55  0.0  0.59  1.0
  Zr  Zr7  1  0.0  0.55  0.29  1.0
  B  B0  1  0.55  0.0  0.08  1.0
  B  B1  1  0.0  0.55  0.8  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.55  0.55  0.0  1.0
  P  P4  1  0.55  0.0  0.86  1.0
  P  P5  1  0.0  0.55  0.02  1.0

data_ZrBP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrBP2
_chemical_formula_sum   'Zr4 B4 P8'
_cell_volume   358.25
_cell_formula_units_Z   4
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
  Zr  Zr0  2  0.0  0.0  0.29  1.0
  Zr  Zr1  2  0.05  0.5  0.59  1.0
  B  B2  2  0.0  0.0  0.8  1.0
  B  B3  2  0.05  0.5  0.08  1.0
  P  P4  4  0.28  0.28  0.0  1.0
  P  P5  2  0.0  0.0  0.02  1.0
  P  P6  2  0.05  0.5  0.86  1.0

Zr Zr B B P P P P
Zr Zr B B P P P P 0 6 o o o 1 7 o o o 2 6 o o - 2 4 + o o 2 4 o o o 2 5 o o o 2 5 o - o 3 7 o o + 3 4 o + + 3 5 - o + 4 6 - o - 4 7 o - o 4 7 o o o 5 7 o o o 5 7 + o o 5 6 o + - 