data_Ca2FeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2FeP
_chemical_formula_sum   'Ca2 Fe1 P1'
_cell_volume   86.03
_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
  Ca  Ca0  1  0.6  0.6  0.74  1.0
  Ca  Ca1  1  0.0  0.0  0.76  1.0
  Fe  Fe2  1  0.6  0.6  0.89  1.0
  P  P3  1  0.0  0.0  0.74  1.0

data_Ca2FeP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2FeP
_chemical_formula_sum   'Ca4 Fe2 P2'
_cell_volume   172.06
_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
  Ca  Ca0  2  0.0  0.0  0.76  1.0
  Ca  Ca1  2  0.1  0.5  0.74  1.0
  Fe  Fe2  2  0.1  0.5  0.89  1.0
  P  P3  2  0.0  0.0  0.74  1.0

Ca Ca Fe P
Ca Ca Fe P 0 2 o o o 1 3 o o o 
CaFeCaP is alpha oxygen-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two calcium phosphorus molecules and two CaFe clusters. In each CaFe cluster, Ca(1) is bonded in a single-bond geometry to one Fe(1) atom. The Ca(1)-Fe(1) bond length is 1.32 Å. Fe(1) is bonded in a single-bond geometry to one Ca(1) atom.