data_BaCuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuAs
_chemical_formula_sum   'Ba2 Cu2 As2'
_cell_volume   153.91
_cell_formula_units_Z   2
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
  Ba  Ba4  1  0.0  0.0  0.0  1.0
  Ba  Ba5  1  0.0  0.0  0.64  1.0
  Cu  Cu0  1  0.19  0.26  0.96  1.0
  Cu  Cu1  1  0.0  0.53  0.32  1.0
  As  As2  1  0.0  0.53  0.96  1.0
  As  As3  1  0.19  0.26  0.32  1.0

data_BaCuAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuAs
_chemical_formula_sum   'Ba2 Cu2 As2'
_cell_volume   153.91
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.64  1.0
  Cu  Cu2  1  -0.0  0.53  0.32  1.0
  Cu  Cu3  1  0.19  0.26  0.96  1.0
  As  As4  1  -0.0  0.53  0.96  1.0
  As  As5  1  0.19  0.26  0.32  1.0

Ba Ba Cu Cu As As
Ba Ba Cu Cu As As 0 2 o o - 0 1 o o - 1 3 o o o 1 3 o - o 1 4 o o o 1 4 o - o 1 5 o o o 1 2 o o o 2 4 o o o 3 5 o o o 
BaCuAs crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to one Cu(1), one As(1), and one As(2) atom. The Ba(1)-Cu(1) bond length is 1.10 Å. The Ba(1)-As(1) bond length is 2.11 Å. The Ba(1)-As(2) bond length is 3.14 Å. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(2), one As(1), and one As(2) atom. The Ba(2)-Cu(1) bond length is 3.14 Å. The Ba(2)-Cu(2) bond length is 3.61 Å. The Ba(2)-As(1) bond length is 3.61 Å. The Ba(2)-As(2) bond length is 3.14 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one As(1) atom. The Cu(1)-As(1) bond length is 1.72 Å. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one Ba(2) and three equivalent As(2) atoms. There are a spread of Cu(2)-As(2) bond distances ranging from 1.72-3.14 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a bent 150 degrees geometry to one Ba(1), one Ba(2), and one Cu(1) atom. In the second As site, As(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), and three equivalent Cu(2) atoms.