data_CaSi2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.77
_cell_length_c   3.9
_cell_angle_alpha   70.34
_cell_angle_beta   70.12
_cell_angle_gamma   39.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2P
_chemical_formula_sum   'Ca1 Si2 P1'
_cell_volume   77.26
_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  0.75  0.77  0.07  1.0
  Si  Si2  1  0.38  0.77  0.53  1.0
  Si  Si3  1  0.38  0.0  0.53  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_CaSi2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   5.77
_cell_angle_alpha   109.66
_cell_angle_beta   109.66
_cell_angle_gamma   90.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSi2P
_chemical_formula_sum   'Ca1 Si2 P1'
_cell_volume   77.26
_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  0.07  0.25  0.48  1.0
  Si  Si1  1  0.53  0.62  0.62  1.0
  Si  Si2  1  0.53  0.62  0.85  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ca Si Si P
Ca Si Si P 0 2 o + o 0 1 o o o 0 3 + + o 1 2 o + o 1 3 o + + 2 3 o o + 
CaSi2P crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 5-coordinate geometry to one Si(1), three equivalent Si(2), and one P(1) atom. The Ca(1)-Si(1) bond length is 2.31 Å. There are a spread of Ca(1)-Si(2) bond distances ranging from 2.07-3.21 Å. The Ca(1)-P(1) bond length is 2.52 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to one Ca(1), one Si(2), and two equivalent P(1) atoms. The Si(1)-Si(2) bond length is 1.33 Å. There is one shorter (2.07 Å) and one longer (2.76 Å) Si(1)-P(1) bond length. In the second Si site, Si(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Si(1), and one P(1) atom. The Si(2)-P(1) bond length is 2.31 Å. P(1) is bonded in a 4-coordinate geometry to one Ca(1), one Si(2), and two equivalent Si(1) atoms.