data_BaFeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeP2
_chemical_formula_sum   'Ba1 Fe1 P2'
_cell_volume   72.09
_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  Ba0  1  0.0  0.0  0.51  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.6  0.6  0.12  1.0
  P  P3  1  0.6  0.6  0.9  1.0

data_BaFeP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaFeP2
_chemical_formula_sum   'Ba2 Fe2 P4'
_cell_volume   144.18
_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  2  0.0  0.0  0.51  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  P  P2  2  0.1  0.5  0.12  1.0
  P  P3  2  0.1  0.5  0.9  1.0

Ba Fe P P
Ba Fe P P 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 + o o 0 0 o + o 0 1 o o o 0 1 o o + 1 3 - - - 1 3 - o - 1 3 o - - 1 2 - - o 2 3 o o - 
BaFeP2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 14-coordinate geometry to four equivalent Ba(1), two equivalent Fe(1), four equivalent P(1), and four equivalent P(2) atoms. All Ba(1)-Ba(1) bond lengths are 3.20 Å. There is one shorter (3.44 Å) and one longer (3.58 Å) Ba(1)-Fe(1) bond length. There are a spread of Ba(1)-P(1) bond distances ranging from 3.27-3.86 Å. There are a spread of Ba(1)-P(2) bond distances ranging from 3.27-3.86 Å. Fe(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one P(1), and one P(2) atom. The Fe(1)-P(1) bond length is 1.99 Å. The Fe(1)-P(2) bond length is 1.94 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Fe(1), and one P(2) atom. The P(1)-P(2) bond length is 1.56 Å. In the second P site, P(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Fe(1), and one P(1) atom.