The structure described by (Hg2As)4In2AsBr6Br is beta Tridymite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure consists of one hydrogen bromide atom and one In2AsBr6 cluster inside a Hg2As framework. In the In2AsBr6 cluster, In(1) is bonded to one As(3) and three equivalent Br(1) atoms to form corner-sharing InAsBr3 tetrahedra. As(3) is bonded in a linear geometry to two equivalent In(1) atoms. Br(1) is bonded in a single-bond geometry to one In(1) atom. In the Hg2As framework, there are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one As(1) and one As(2) atom. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent As(1) atoms. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form corner-sharing AsHg4 tetrahedra. In the second As site, As(2) is bonded to one Hg(1) and three equivalent Hg(3) atoms to form corner-sharing AsHg4 tetrahedra. is represented by the CIF file [CIF]
data_In2Hg8As5Br7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.114
_cell_length_b   8.114
_cell_length_c   14.092
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   803.544
_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
  In  In0  1  0.000  0.000  0.313  1.0
  In  In1  1  0.000  0.000  0.687  1.0
  Hg  Hg2  1  0.667  0.333  0.249  1.0
  Hg  Hg3  1  0.333  0.667  0.751  1.0
  Hg  Hg4  1  0.500  0.500  0.500  1.0
  Hg  Hg5  1  0.500  0.000  0.500  1.0
  Hg  Hg6  1  0.000  0.500  0.500  1.0
  Hg  Hg7  1  0.500  0.500  0.000  1.0
  Hg  Hg8  1  0.500  0.000  0.000  1.0
  Hg  Hg9  1  0.000  0.500  0.000  1.0
  As  As10  1  0.667  0.333  0.430  1.0
  As  As11  1  0.333  0.667  0.570  1.0
  As  As12  1  0.333  0.667  0.932  1.0
  As  As13  1  0.667  0.333  0.068  1.0
  As  As14  1  0.000  0.000  0.500  1.0
  Br  Br15  1  0.172  0.344  0.250  1.0
  Br  Br16  1  0.656  0.828  0.250  1.0
  Br  Br17  1  0.172  0.828  0.250  1.0
  Br  Br18  1  0.828  0.656  0.750  1.0
  Br  Br19  1  0.344  0.172  0.750  1.0
  Br  Br20  1  0.828  0.172  0.750  1.0
  Br  Br21  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by (Hg2As)4In2AsBr6Br is beta Tridymite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure consists of one hydrogen bromide atom and one In2AsBr6 cluster inside a Hg2As framework. In the In2AsBr6 cluster, In(1) is bonded to one As(3) and three equivalent Br(1) atoms to form corner-sharing InAsBr3 tetrahedra. As(3) is bonded in a linear geometry to two equivalent In(1) atoms. Br(1) is bonded in a single-bond geometry to one In(1) atom. In the Hg2As framework, there are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one As(1) and one As(2) atom. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent As(1) atoms. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent As(2) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded to one Hg(1) and three equivalent Hg(2) atoms to form corner-sharing AsHg4 tetrahedra. In the second As site, As(2) is bonded to one Hg(1) and three equivalent Hg(3) atoms to form corner-sharing AsHg4 tetrahedra. is represented by the CIF file [CIF]
data_In2Hg8As5Br7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.114
_cell_length_b   8.114
_cell_length_c   14.092
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   803.544
_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
  In  In0  1  0.000  0.000  0.313  1.0
  In  In1  1  0.000  0.000  0.687  1.0
  Hg  Hg2  1  0.667  0.333  0.249  1.0
  Hg  Hg3  1  0.333  0.667  0.751  1.0
  Hg  Hg4  1  0.500  0.500  0.500  1.0
  Hg  Hg5  1  0.500  0.000  0.500  1.0
  Hg  Hg6  1  0.000  0.500  0.500  1.0
  Hg  Hg7  1  0.500  0.500  0.000  1.0
  Hg  Hg8  1  0.500  0.000  0.000  1.0
  Hg  Hg9  1  0.000  0.500  0.000  1.0
  As  As10  1  0.667  0.333  0.430  1.0
  As  As11  1  0.333  0.667  0.570  1.0
  As  As12  1  0.333  0.667  0.932  1.0
  As  As13  1  0.667  0.333  0.068  1.0
  As  As14  1  0.000  0.000  0.500  1.0
  Br  Br15  1  0.172  0.344  0.250  1.0
  Br  Br16  1  0.656  0.828  0.250  1.0
  Br  Br17  1  0.172  0.828  0.250  1.0
  Br  Br18  1  0.828  0.656  0.750  1.0
  Br  Br19  1  0.344  0.172  0.750  1.0
  Br  Br20  1  0.828  0.172  0.750  1.0
  Br  Br21  1  0.000  0.000  0.000  1.0
[/CIF]
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