data_Ca2ZrP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrP
_chemical_formula_sum   'Ca2 Zr1 P1'
_cell_volume   113.42
_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  0.0  0.0  0.13  1.0
  Ca  Ca1  1  0.81  0.81  0.61  1.0
  Zr  Zr3  1  0.81  0.81  0.71  1.0
  P  P2  1  0.0  0.0  0.11  1.0

data_Ca2ZrP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ZrP
_chemical_formula_sum   'Ca4 Zr2 P2'
_cell_volume   226.85
_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  0.13  1.0
  Ca  Ca1  2  0.31  0.5  0.61  1.0
  Zr  Zr2  2  0.31  0.5  0.71  1.0
  P  P3  2  0.0  0.0  0.11  1.0

Ca Ca Zr P
CaZr1CaP is Cubic alpha N2-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two calcium phosphorus molecules and two CaZr1 clusters. In each CaZr1 cluster, Ca(2) is bonded in a single-bond geometry to one Zr(1) atom. The Ca(2)-Zr(1) bond length is 0.92 Å. Zr(1) is bonded in a single-bond geometry to one Ca(2) atom.