data_Ca4AsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4AsP
_chemical_formula_sum   'Ca4 As1 P1'
_cell_volume   163.58
_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  Ca1  1  0.26  0.26  0.43  1.0
  Ca  Ca2  1  0.26  0.43  0.26  1.0
  Ca  Ca3  1  0.43  0.26  0.26  1.0
  Ca  Ca4  1  0.43  0.43  0.43  1.0
  As  As0  1  0.17  0.17  0.17  1.0
  P  P5  1  0.0  0.0  0.0  1.0

data_Ca4AsP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   15.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4AsP
_chemical_formula_sum   'Ca12 As3 P3'
_cell_volume   490.75
_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  9  0.06  0.11  0.69  1.0
  Ca  Ca1  3  0.0  0.0  0.57  1.0
  As  As2  3  0.0  0.0  0.83  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Ca Ca Ca Ca As P
Ca4AsP crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), one As(1), and one P(1) atom. The Ca(1)-Ca(2) bond length is 1.82 Å. Both Ca(1)-Ca(1) bond lengths are 1.05 Å. The Ca(1)-As(1) bond length is 2.22 Å. The Ca(1)-P(1) bond length is 2.96 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent As(1) atoms. All Ca(2)-As(1) bond lengths are 3.73 Å. As(1) is bonded in a 4-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and one P(1) atom. The As(1)-P(1) bond length is 2.56 Å. P(1) is bonded in a distorted trigonal pyramidal geometry to three equivalent Ca(1) and one As(1) atom.