data_Ca2TaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaP
_chemical_formula_sum   'Ca2 Ta1 P1'
_cell_volume   89.12
_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  0.55  0.55  0.29  1.0
  Ca  Ca1  1  0.55  0.55  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.65  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Ca2TaP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TaP
_chemical_formula_sum   'Ca4 Ta2 P2'
_cell_volume   178.24
_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  0.05  0.5  0.0  1.0
  Ca  Ca1  2  0.05  0.5  0.29  1.0
  Ta  Ta2  2  0.0  0.0  0.65  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Ca Ca Ta P
Ca Ca Ta P 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 2 2 + o o 2 2 o + o 2 3 o o + 
Ca2TaP crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to one Ca(2), four equivalent Ca(1), four equivalent Ta(1), and three equivalent P(1) atoms. The Ca(1)-Ca(2) bond length is 2.67 Å. All Ca(1)-Ca(1) bond lengths are 3.10 Å. There are a spread of Ca(1)-Ta(1) bond distances ranging from 3.86-4.09 Å. There is one shorter (3.35 Å) and two longer (3.49 Å) Ca(1)-P(1) bond lengths. In the second Ca site, Ca(2) is bonded in a distorted square co-planar geometry to one Ca(1) and four equivalent P(1) atoms. There are a spread of Ca(2)-P(1) bond distances ranging from 1.98-2.40 Å. Ta(1) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and one P(1) atom. The Ta(1)-P(1) bond length is 3.28 Å. P(1) is bonded in a distorted square co-planar geometry to three equivalent Ca(1), four equivalent Ca(2), and one Ta(1) atom.