data_FeP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.49
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   99.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeP2Br
_chemical_formula_sum   'Fe1 P2 Br1'
_cell_volume   80.31
_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
  Fe  Fe1  1  0.6  0.0  0.16  1.0
  P  P2  1  0.73  0.74  0.25  1.0
  P  P3  1  0.78  0.0  0.32  1.0
  Br  Br0  1  0.88  0.74  0.72  1.0

data_FeP2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   3.5
_cell_length_c   6.67
_cell_angle_alpha   99.55
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeP2Br
_chemical_formula_sum   'Fe1 P2 Br1'
_cell_volume   80.31
_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
  Fe  Fe0  1  0.0  0.4  0.84  1.0
  P  P1  1  0.0  0.22  0.68  1.0
  P  P2  1  0.26  0.27  0.75  1.0
  Br  Br3  1  0.26  0.12  0.28  1.0

Fe P P Br
Fe P P Br 0 1 o - o 0 2 o o o 0 3 o - o 0 3 o - - 0 3 - - - 1 2 o + o 1 3 o o o 1 3 o o - 2 3 o o o 2 3 o - o 3 3 + o o 3 3 o + o 
FeP2Br is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one FeP2Br cluster. Fe(1) is bonded in a 2-coordinate geometry to one P(1) and one P(2) atom. The Fe(1)-P(1) bond length is 1.12 Å. The Fe(1)-P(2) bond length is 1.10 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to one Fe(1) and one P(2) atom. The P(1)-P(2) bond length is 1.00 Å. In the second P site, P(2) is bonded in a 1-coordinate geometry to one Fe(1), one P(1), and one Br(1) atom. The P(2)-Br(1) bond length is 2.79 Å. Br(1) is bonded in a single-bond geometry to one P(2) atom.