data_K2CaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CaP
_chemical_formula_sum   'K2 Ca1 P1'
_cell_volume   143.09
_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
  K  K1  1  0.43  0.43  0.71  1.0
  K  K2  1  0.43  0.43  0.36  1.0
  Ca  Ca0  1  0.0  0.0  0.04  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_K2CaP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2CaP
_chemical_formula_sum   'K4 Ca2 P2'
_cell_volume   286.17
_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
  K  K0  2  0.43  0.0  0.36  1.0
  K  K1  2  0.43  0.0  0.71  1.0
  Ca  Ca2  2  0.0  0.0  0.04  1.0
  P  P3  2  0.0  0.0  0.0  1.0

K K Ca P
K K Ca P 0 1 o o o 2 3 o o o 
K2CaP crystallizes in the monoclinic Cm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted bent 120 degrees geometry to two equivalent K(2) and one P(1) atom. There is one shorter (2.09 Å) and one longer (3.99 Å) K(1)-K(2) bond length. The K(1)-P(1) bond length is 3.43 Å. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent K(1) and four equivalent Ca(1) atoms. There are a spread of K(2)-Ca(1) bond distances ranging from 3.55-4.41 Å. Ca(1) is bonded in a single-bond geometry to four equivalent K(2) and one P(1) atom. The Ca(1)-P(1) bond length is 0.21 Å. P(1) is bonded in a single-bond geometry to one K(1) and one Ca(1) atom.