data_MgTaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaP2
_chemical_formula_sum   'Mg1 Ta1 P2'
_cell_volume   64.7
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.06  1.0
  P  P1  1  0.62  0.62  0.75  1.0
  P  P2  1  0.62  0.62  0.38  1.0

data_MgTaP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTaP2
_chemical_formula_sum   'Mg2 Ta2 P4'
_cell_volume   129.4
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.06  1.0
  P  P2  2  0.12  0.5  0.38  1.0
  P  P3  2  0.12  0.5  0.75  1.0

Mg Ta P P
Mg Ta P P 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - - 0 3 - - o 1 2 - - - 1 3 - - o 2 3 o o o 
MgTaP2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted single-bond geometry to one Ta(1) and three equivalent P(1) atoms. The Mg(1)-Ta(1) bond length is 0.39 Å. There is one shorter (2.31 Å) and two longer (2.83 Å) Mg(1)-P(1) bond lengths. Ta(1) is bonded in a single-bond geometry to one Mg(1) and three equivalent P(2) atoms. There is one shorter (2.59 Å) and two longer (3.06 Å) Ta(1)-P(2) bond lengths. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one P(2) atom. The P(1)-P(2) bond length is 2.26 Å. In the second P site, P(2) is bonded in a 4-coordinate geometry to three equivalent Ta(1) and one P(1) atom.