data_Zr2TaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   147.64
_cell_angle_beta   125.46
_cell_angle_gamma   64.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaC
_chemical_formula_sum   'Zr2 Ta1 C1'
_cell_volume   70.58
_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
  Zr  Zr2  1  0.0  0.0  0.59  1.0
  Zr  Zr3  1  0.0  0.51  0.0  1.0
  Ta  Ta1  1  0.52  0.0  0.56  1.0
  C  C0  1  0.0  0.0  0.08  1.0

data_Zr2TaC
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.01
_cell_length_c   5.47
_cell_angle_alpha   117.27
_cell_angle_beta   106.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaC
_chemical_formula_sum   'Zr2 Ta1 C1'
_cell_volume   70.58
_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
  Zr  Zr0  1  0.0  0.59  0.59  1.0
  Zr  Zr1  1  0.49  0.5  0.5  1.0
  Ta  Ta2  1  0.0  0.56  0.04  1.0
  C  C3  1  0.0  0.08  0.08  1.0

Zr Zr Ta C
Zr Zr Ta C 0 1 o o + 0 1 o - o 0 2 o o o 0 2 - o o 0 3 o o + 0 3 o o o 1 2 o + o 1 2 - o - 1 3 o + o 2 3 o o o 2 3 + o + 2 2 o + + 
Zr2TaC crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to two equivalent Zr(2), two equivalent Ta(1), and two equivalent C(1) atoms. There is one shorter (1.49 Å) and one longer (1.73 Å) Zr(1)-Zr(2) bond length. There is one shorter (2.50 Å) and one longer (2.98 Å) Zr(1)-Ta(1) bond length. There is one shorter (2.67 Å) and one longer (2.81 Å) Zr(1)-C(1) bond length. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one C(1) atom. The Zr(2)-C(1) bond length is 2.35 Å. Ta(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) and two equivalent C(1) atoms. There is one shorter (2.50 Å) and one longer (2.53 Å) Ta(1)-C(1) bond length. C(1) is bonded in a 4-coordinate geometry to one Zr(2), two equivalent Zr(1), and two equivalent Ta(1) atoms.