data_Ca2FeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2FeP
_chemical_formula_sum   'Ca2 Fe1 P1'
_cell_volume   70.61
_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  0.92  0.92  0.92  1.0
  Ca  Ca1  1  0.28  0.28  0.28  1.0
  Fe  Fe2  1  0.64  0.64  0.64  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Ca2FeP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2FeP
_chemical_formula_sum   'Ca6 Fe3 P3'
_cell_volume   211.84
_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
  Ca  Ca0  3  0.0  0.0  0.08  1.0
  Ca  Ca1  3  0.0  0.0  0.72  1.0
  Fe  Fe2  3  0.0  0.0  0.36  1.0
  P  P3  3  0.0  0.0  -0.0  1.0

Ca Ca Fe P
Ca2FeP crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to four equivalent Fe(1) and one P(1) atom. There are three shorter (2.74 Å) and one longer (3.19 Å) Ca(1)-Fe(1) bond length. The Ca(1)-P(1) bond length is 0.90 Å. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to three equivalent Fe(1) and four equivalent P(1) atoms. All Ca(2)-Fe(1) bond lengths are 2.70 Å. There are three shorter (2.74 Å) and one longer (3.19 Å) Ca(2)-P(1) bond length. Fe(1) is bonded in a 10-coordinate geometry to three equivalent Ca(2), four equivalent Ca(1), and three equivalent P(1) atoms. All Fe(1)-P(1) bond lengths are 2.70 Å. P(1) is bonded in a single-bond geometry to one Ca(1), four equivalent Ca(2), and three equivalent Fe(1) atoms.