data_Ca2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiP
_chemical_formula_sum   'Ca2 Ni1 P1'
_cell_volume   85.24
_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  0.72  0.72  0.78  1.0
  Ca  Ca1  1  0.72  0.72  0.39  1.0
  Ni  Ni2  1  0.0  0.0  0.59  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Ca2NiP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2NiP
_chemical_formula_sum   'Ca4 Ni2 P2'
_cell_volume   170.47
_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  0.22  0.5  0.39  1.0
  Ca  Ca1  2  0.22  0.5  0.78  1.0
  Ni  Ni2  2  0.0  0.0  0.59  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Ca Ca Ni P
Ca2NiP crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2NiP clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted L-shaped geometry to one Ni(1) and one P(1) atom. The Ca(1)-Ni(1) bond length is 1.93 Å. The Ca(1)-P(1) bond length is 2.08 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ni(1) atom. The Ca(2)-Ni(1) bond length is 1.93 Å. Ni(1) is bonded in a distorted L-shaped geometry to one Ca(1) and one Ca(2) atom. P(1) is bonded in a distorted single-bond geometry to one Ca(1) atom.