data_CaCrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrCu
_chemical_formula_sum   'Ca1 Cr1 Cu1'
_cell_volume   51.86
_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  0.03  1.0
  Cr  Cr1  1  0.0  0.69  0.5  1.0
  Cu  Cu2  1  0.46  0.85  0.44  1.0

data_CaCrCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrCu
_chemical_formula_sum   'Ca1 Cr1 Cu1'
_cell_volume   51.86
_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  0.03  1.0
  Cr  Cr1  1  -0.0  0.69  0.5  1.0
  Cu  Cu2  1  0.46  0.85  0.44  1.0

Ca Cr Cu
CaCrCu crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 11-coordinate geometry to six equivalent Ca(1), two equivalent Cr(1), and three equivalent Cu(1) atoms. All Ca(1)-Ca(1) bond lengths are 2.93 Å. There is one shorter (3.40 Å) and one longer (3.81 Å) Ca(1)-Cr(1) bond length. There are a spread of Ca(1)-Cu(1) bond distances ranging from 3.16-3.55 Å. Cr(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and three equivalent Cu(1) atoms. There are a spread of Cr(1)-Cu(1) bond distances ranging from 1.28-2.22 Å. Cu(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1) and three equivalent Cr(1) atoms.