The material described by ZrTiAu crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Au(1), and four equivalent Au(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ti(1); two equivalent Ti(3); four equivalent Ti(2); two equivalent Au(2); and three equivalent Au(1) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Au(1), and four equivalent Au(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent Zr(2), four equivalent Zr(1), two equivalent Au(1), and four equivalent Au(2) atoms. In the second Ti site, Ti(2) is bonded in a distorted water-like geometry to two Zr(1,1); four equivalent Zr(2); and two equivalent Au(1) atoms. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to two Zr(1,1); four equivalent Zr(2); and two equivalent Au(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 12-coordinate geometry to three Zr(1,1); three equivalent Zr(2); one Ti(1); one Ti(3); two equivalent Ti(2); and two equivalent Au(2) atoms. In the second Au site, Au(2) is bonded in a 12-coordinate geometry to two equivalent Zr(2); four Zr(1,1); two equivalent Ti(1); two equivalent Au(1); and two equivalent Au(2) atoms. is represented by the CIF card [CIF]
data_ZrTiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.473
_cell_length_b   5.473
_cell_length_c   8.764
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.489
_symmetry_Int_Tables_number   1
_cell_volume   230.709
_cell_formula_units_Z   4
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  0.677  0.323  0.312  1.0
  Zr  Zr1  1  0.337  0.663  0.183  1.0
  Zr  Zr2  1  0.337  0.663  0.817  1.0
  Zr  Zr3  1  0.677  0.323  0.688  1.0
  Ti  Ti4  1  0.159  0.841  0.500  1.0
  Ti  Ti5  1  0.346  0.173  0.000  1.0
  Ti  Ti6  1  0.827  0.654  0.000  1.0
  Ti  Ti7  1  0.820  0.180  0.000  1.0
  Au  Au8  1  0.006  0.994  0.243  1.0
  Au  Au9  1  0.006  0.994  0.757  1.0
  Au  Au10  1  0.646  0.839  0.500  1.0
  Au  Au11  1  0.161  0.354  0.500  1.0
[/CIF]
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The material described by ZrTiAu crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Au(1), and four equivalent Au(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ti(1); two equivalent Ti(3); four equivalent Ti(2); two equivalent Au(2); and three equivalent Au(1) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(2), three equivalent Au(1), and four equivalent Au(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent Zr(2), four equivalent Zr(1), two equivalent Au(1), and four equivalent Au(2) atoms. In the second Ti site, Ti(2) is bonded in a distorted water-like geometry to two Zr(1,1); four equivalent Zr(2); and two equivalent Au(1) atoms. In the third Ti site, Ti(3) is bonded in a 2-coordinate geometry to two Zr(1,1); four equivalent Zr(2); and two equivalent Au(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 12-coordinate geometry to three Zr(1,1); three equivalent Zr(2); one Ti(1); one Ti(3); two equivalent Ti(2); and two equivalent Au(2) atoms. In the second Au site, Au(2) is bonded in a 12-coordinate geometry to two equivalent Zr(2); four Zr(1,1); two equivalent Ti(1); two equivalent Au(1); and two equivalent Au(2) atoms. is represented by the CIF card [CIF]
data_ZrTiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.473
_cell_length_b   5.473
_cell_length_c   8.764
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.489
_symmetry_Int_Tables_number   1
_cell_volume   230.709
_cell_formula_units_Z   4
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  0.677  0.323  0.312  1.0
  Zr  Zr1  1  0.337  0.663  0.183  1.0
  Zr  Zr2  1  0.337  0.663  0.817  1.0
  Zr  Zr3  1  0.677  0.323  0.688  1.0
  Ti  Ti4  1  0.159  0.841  0.500  1.0
  Ti  Ti5  1  0.346  0.173  0.000  1.0
  Ti  Ti6  1  0.827  0.654  0.000  1.0
  Ti  Ti7  1  0.820  0.180  0.000  1.0
  Au  Au8  1  0.006  0.994  0.243  1.0
  Au  Au9  1  0.006  0.994  0.757  1.0
  Au  Au10  1  0.646  0.839  0.500  1.0
  Au  Au11  1  0.161  0.354  0.500  1.0
[/CIF]
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