data_Fe2AsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   4.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2AsP
_chemical_formula_sum   'Fe2 As1 P1'
_cell_volume   47.05
_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  0.3  0.3  0.3  1.0
  Fe  Fe2  1  0.43  0.43  0.43  1.0
  As  As0  1  0.87  0.87  0.87  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Fe2AsP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe2AsP
_chemical_formula_sum   'Fe6 As3 P3'
_cell_volume   141.15
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.57  1.0
  Fe  Fe1  3  0.0  0.0  0.7  1.0
  As  As2  3  0.0  0.0  0.13  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Fe Fe As P
Fe Fe As P 0 1 o o o 2 3 + + + 
Fe2AsP crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 1-coordinate geometry to one Fe(2) atom. The Fe(1)-Fe(2) bond length is 1.34 Å. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Fe(1), three equivalent As(1), and three equivalent P(1) atoms. All Fe(2)-As(1) bond lengths are 2.54 Å. All Fe(2)-P(1) bond lengths are 2.54 Å. As(1) is bonded in a 1-coordinate geometry to three equivalent Fe(2) and one P(1) atom. The As(1)-P(1) bond length is 1.34 Å. P(1) is bonded in a distorted single-bond geometry to three equivalent Fe(2) and one As(1) atom.