data_ZrB2P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrB2P3
_chemical_formula_sum   'Zr1 B2 P3'
_cell_volume   73.76
_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
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.08  0.0  1.0
  B  B1  1  0.67  0.54  0.0  1.0
  P  P2  1  0.33  0.31  0.49  1.0
  P  P3  1  0.67  0.0  0.49  1.0
  P  P4  1  0.67  0.31  0.49  1.0

data_ZrB2P3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.34
_cell_length_b   2.99
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrB2P3
_chemical_formula_sum   'Zr1 B2 P3'
_cell_volume   73.76
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Zr0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.0  0.08  1.0
  B  B2  1  0.67  0.0  0.54  1.0
  P  P3  1  0.33  0.5  0.31  1.0
  P  P4  1  0.67  0.5  0.31  1.0
  P  P5  1  0.67  0.5  0.0  1.0

Zr B B P P P
ZrB2P3 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a single-bond geometry to one B(1), one B(2), two equivalent P(1), and two equivalent P(2) atoms. The Zr(1)-B(1) bond length is 0.44 Å. The Zr(1)-B(2) bond length is 2.19 Å. There is one shorter (2.27 Å) and one longer (2.30 Å) Zr(1)-P(1) bond length. There is one shorter (2.30 Å) and one longer (2.32 Å) Zr(1)-P(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Zr(1), two equivalent P(1), and two equivalent P(2) atoms. There is one shorter (2.16 Å) and one longer (2.19 Å) B(1)-P(1) bond length. There is one shorter (2.17 Å) and one longer (2.19 Å) B(1)-P(2) bond length. In the second B site, B(2) is bonded in a 5-coordinate geometry to one Zr(1), two equivalent P(1), and two equivalent P(3) atoms. There is one shorter (2.16 Å) and one longer (2.19 Å) B(2)-P(1) bond length. There is one shorter (1.91 Å) and one longer (1.94 Å) B(2)-P(3) bond length. There are three inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Zr(1), two equivalent B(1), two equivalent B(2), and one P(3) atom to form face-sharing PZr2B4P pentagonal bipyramids. The P(1)-P(3) bond length is 1.76 Å. In the second P site, P(2) is bonded in a 5-coordinate geometry to two equivalent Zr(1), two equivalent B(1), and one P(3) atom. The P(2)-P(3) bond length is 1.68 Å. In the third P site, P(3) is bonded in a 4-coordinate geometry to two equivalent B(2), one P(1), and one P(2) atom.