data_CaTaCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   2.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaCr2
_chemical_formula_sum   'Ca1 Ta1 Cr2'
_cell_volume   67.36
_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  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.91  0.0  0.0  1.0
  Cr  Cr1  1  0.46  0.22  0.3  1.0
  Cr  Cr2  1  0.46  0.78  0.3  1.0

data_CaTaCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   113.49
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaCr2
_chemical_formula_sum   'Ca1 Ta1 Cr2'
_cell_volume   67.36
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.91  0.0  1.0
  Cr  Cr2  1  0.3  0.46  0.22  1.0
  Cr  Cr3  1  0.3  0.46  0.78  1.0

Ca Ta Cr Cr
CaTaCr2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a single-bond geometry to one Ta(1), one Cr(1), and one Cr(2) atom. The Ca(1)-Ta(1) bond length is 0.46 Å. The Ca(1)-Cr(1) bond length is 2.37 Å. The Ca(1)-Cr(2) bond length is 3.19 Å. Ta(1) is bonded in a single-bond geometry to one Ca(1) and two equivalent Cr(2) atoms. There is one shorter (2.37 Å) and one longer (2.88 Å) Ta(1)-Cr(2) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted single-bond geometry to one Ca(1) and two equivalent Cr(2) atoms. There is one shorter (2.35 Å) and one longer (2.96 Å) Cr(1)-Cr(2) bond length. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to one Ca(1), two equivalent Ta(1), two equivalent Cr(1), and two equivalent Cr(2) atoms. Both Cr(2)-Cr(2) bond lengths are 2.60 Å.