The compound described by ZrTi3As2 crystallizes in the tetragonal I4mm space group. Zr(1) is bonded in a 5-coordinate geometry to one As(1) and four equivalent As(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted square co-planar geometry to two equivalent As(1) and two equivalent As(2) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to one Zr(1), four equivalent Ti(1), and four equivalent Ti(2) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to four equivalent Zr(1), one Ti(2), and four equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_ZrTi3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.760
_cell_length_b   7.760
_cell_length_c   7.760
_cell_angle_alpha   152.207
_cell_angle_beta   152.207
_cell_angle_gamma   39.711
_symmetry_Int_Tables_number   1
_cell_volume   101.403
_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  Zr0  1  0.681  0.681  0.000  1.0
  Ti  Ti1  1  0.998  0.498  0.500  1.0
  Ti  Ti2  1  0.498  0.998  0.500  1.0
  Ti  Ti3  1  0.323  0.323  0.000  1.0
  As  As4  1  0.867  0.867  0.000  1.0
  As  As5  1  0.132  0.132  0.000  1.0
[/CIF]
.
The compound described by ZrTi3As2 crystallizes in the tetragonal I4mm space group. Zr(1) is bonded in a 5-coordinate geometry to one As(1) and four equivalent As(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted square co-planar geometry to two equivalent As(1) and two equivalent As(2) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one As(2) and four equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to one Zr(1), four equivalent Ti(1), and four equivalent Ti(2) atoms. In the second As site, As(2) is bonded in a 9-coordinate geometry to four equivalent Zr(1), one Ti(2), and four equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_ZrTi3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.760
_cell_length_b   7.760
_cell_length_c   7.760
_cell_angle_alpha   152.207
_cell_angle_beta   152.207
_cell_angle_gamma   39.711
_symmetry_Int_Tables_number   1
_cell_volume   101.403
_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  Zr0  1  0.681  0.681  0.000  1.0
  Ti  Ti1  1  0.998  0.498  0.500  1.0
  Ti  Ti2  1  0.498  0.998  0.500  1.0
  Ti  Ti3  1  0.323  0.323  0.000  1.0
  As  As4  1  0.867  0.867  0.000  1.0
  As  As5  1  0.132  0.132  0.000  1.0
[/CIF]
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