data_Zr2TaCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaCr
_chemical_formula_sum   'Zr2 Ta1 Cr1'
_cell_volume   75.1
_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  0.63  0.63  0.48  1.0
  Zr  Zr3  1  0.63  0.63  0.59  1.0
  Ta  Ta1  1  0.0  0.0  0.53  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Zr2TaCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TaCr
_chemical_formula_sum   'Zr4 Ta2 Cr2'
_cell_volume   150.2
_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
  Zr  Zr0  2  0.13  0.5  0.48  1.0
  Zr  Zr1  2  0.13  0.5  0.59  1.0
  Ta  Ta2  2  0.0  0.0  0.53  1.0
  Cr  Cr3  2  0.0  0.0  0.0  1.0

Zr Zr Ta Cr
Zr2TaCr crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Zr(2), one Ta(1), and one Cr(1) atom. The Zr(1)-Zr(2) bond length is 0.79 Å. The Zr(1)-Ta(1) bond length is 1.75 Å. The Zr(1)-Cr(1) bond length is 3.78 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one Zr(1), one Ta(1), and three equivalent Cr(1) atoms. The Zr(2)-Ta(1) bond length is 1.75 Å. There is one shorter (3.37 Å) and two longer (3.75 Å) Zr(2)-Cr(1) bond lengths. Ta(1) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(2), and two equivalent Cr(1) atoms. There is one shorter (3.30 Å) and one longer (3.77 Å) Ta(1)-Cr(1) bond length. Cr(1) is bonded in a 10-coordinate geometry to one Zr(1), three equivalent Zr(2), two equivalent Ta(1), and four equivalent Cr(1) atoms. All Cr(1)-Cr(1) bond lengths are 3.26 Å.