The structure described by Zr(InBr3)2 crystallizes in the tetragonal P4/mnc space group. Zr(1) is bonded in an octahedral geometry to two equivalent Br(2) and four Br(1,1,1) atoms. In(1) is bonded in a 4-coordinate geometry to four Br(1,1) atoms. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent In(1) atoms. In the second Br site, Br(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third Br site, Br(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent In(1) atoms. In the fourth Br site, Br(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent In(1) atoms. In the fifth Br site, Br(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Zr(InBr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.322
_cell_length_b   7.322
_cell_length_c   11.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.262
_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
  Zr  Zr0  1  0.000  0.000  0.500  1.0
  Zr  Zr1  1  0.500  0.500  0.000  1.0
  In  In2  1  0.000  0.500  0.250  1.0
  In  In3  1  0.000  0.500  0.750  1.0
  In  In4  1  0.500  0.000  0.750  1.0
  In  In5  1  0.500  0.000  0.250  1.0
  Br  Br6  1  0.812  0.694  0.500  1.0
  Br  Br7  1  0.194  0.312  0.000  1.0
  Br  Br8  1  0.500  0.500  0.761  1.0
  Br  Br9  1  0.306  0.812  0.500  1.0
  Br  Br10  1  0.000  0.000  0.261  1.0
  Br  Br11  1  0.806  0.688  0.000  1.0
  Br  Br12  1  0.688  0.194  0.000  1.0
  Br  Br13  1  0.312  0.806  0.000  1.0
  Br  Br14  1  0.000  0.000  0.739  1.0
  Br  Br15  1  0.188  0.306  0.500  1.0
  Br  Br16  1  0.500  0.500  0.239  1.0
  Br  Br17  1  0.694  0.188  0.500  1.0
[/CIF]
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The structure described by Zr(InBr3)2 crystallizes in the tetragonal P4/mnc space group. Zr(1) is bonded in an octahedral geometry to two equivalent Br(2) and four Br(1,1,1) atoms. In(1) is bonded in a 4-coordinate geometry to four Br(1,1) atoms. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent In(1) atoms. In the second Br site, Br(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third Br site, Br(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent In(1) atoms. In the fourth Br site, Br(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent In(1) atoms. In the fifth Br site, Br(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent In(1) atoms. is represented by the CIF card [CIF]
data_Zr(InBr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.322
_cell_length_b   7.322
_cell_length_c   11.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.262
_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
  Zr  Zr0  1  0.000  0.000  0.500  1.0
  Zr  Zr1  1  0.500  0.500  0.000  1.0
  In  In2  1  0.000  0.500  0.250  1.0
  In  In3  1  0.000  0.500  0.750  1.0
  In  In4  1  0.500  0.000  0.750  1.0
  In  In5  1  0.500  0.000  0.250  1.0
  Br  Br6  1  0.812  0.694  0.500  1.0
  Br  Br7  1  0.194  0.312  0.000  1.0
  Br  Br8  1  0.500  0.500  0.761  1.0
  Br  Br9  1  0.306  0.812  0.500  1.0
  Br  Br10  1  0.000  0.000  0.261  1.0
  Br  Br11  1  0.806  0.688  0.000  1.0
  Br  Br12  1  0.688  0.194  0.000  1.0
  Br  Br13  1  0.312  0.806  0.000  1.0
  Br  Br14  1  0.000  0.000  0.739  1.0
  Br  Br15  1  0.188  0.306  0.500  1.0
  Br  Br16  1  0.500  0.500  0.239  1.0
  Br  Br17  1  0.694  0.188  0.500  1.0
[/CIF]
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