The material described by BaCu6As2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent As(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent As(1) atoms. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to eight equivalent Cu(1) and two equivalent As(1) atoms. In the third Cu site, Cu(3) is bonded in a body-centered cubic geometry to eight equivalent Cu(1) atoms. As(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Cu(2), and four equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Ba(Cu3As)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.165
_cell_length_b   4.165
_cell_length_c   8.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.090
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.500  0.341  1.0
  Cu  Cu2  1  0.500  0.000  0.341  1.0
  Cu  Cu3  1  0.000  0.500  0.659  1.0
  Cu  Cu4  1  0.500  0.000  0.659  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  As  As7  1  0.500  0.500  0.202  1.0
  As  As8  1  0.500  0.500  0.798  1.0
[/CIF]
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The material described by BaCu6As2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent As(1) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), two equivalent Cu(2), two equivalent Cu(3), and two equivalent As(1) atoms. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to eight equivalent Cu(1) and two equivalent As(1) atoms. In the third Cu site, Cu(3) is bonded in a body-centered cubic geometry to eight equivalent Cu(1) atoms. As(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one Cu(2), and four equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Ba(Cu3As)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.165
_cell_length_b   4.165
_cell_length_c   8.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.090
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.500  0.341  1.0
  Cu  Cu2  1  0.500  0.000  0.341  1.0
  Cu  Cu3  1  0.000  0.500  0.659  1.0
  Cu  Cu4  1  0.500  0.000  0.659  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  As  As7  1  0.500  0.500  0.202  1.0
  As  As8  1  0.500  0.500  0.798  1.0
[/CIF]
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