data_CaSn2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSn2P
_chemical_formula_sum   'Ca1 Sn2 P1'
_cell_volume   100.19
_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  0.53  0.53  0.53  1.0
  Sn  Sn2  1  0.84  0.84  0.84  1.0
  Sn  Sn3  1  0.69  0.69  0.69  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_CaSn2P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaSn2P
_chemical_formula_sum   'Ca3 Sn6 P3'
_cell_volume   300.56
_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  0.47  1.0
  Sn  Sn1  3  0.0  0.0  0.16  1.0
  Sn  Sn2  3  0.0  0.0  0.31  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Ca Sn Sn P
CaSn2P crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to one Sn(2) and three equivalent Sn(1) atoms. The Ca(1)-Sn(2) bond length is 2.00 Å. All Ca(1)-Sn(1) bond lengths are 3.02 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to three equivalent Ca(1), one Sn(2), and one P(1) atom to form corner-sharing SnCa3SnP trigonal bipyramids. The Sn(1)-Sn(2) bond length is 2.00 Å. The Sn(1)-P(1) bond length is 2.00 Å. In the second Sn site, Sn(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Sn(1) atom. P(1) is bonded in a distorted single-bond geometry to one Sn(1) atom.