The material described by Gd3Se4O12F crystallizes in the hexagonal P6_3mc space group. Gd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(1), and one F(1) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(3) and two equivalent O(1) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Gd(1) and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Gd(1) and one Se(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd(1) and one Se(1) atom. F(1) is bonded in a trigonal planar geometry to three equivalent Gd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd3Se4O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.457
_cell_length_b   10.457
_cell_length_c   6.908
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   654.167
_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
  Gd  Gd0  1  0.075  0.538  0.416  1.0
  Gd  Gd1  1  0.538  0.462  0.916  1.0
  Gd  Gd2  1  0.538  0.075  0.916  1.0
  Gd  Gd3  1  0.925  0.462  0.916  1.0
  Gd  Gd4  1  0.462  0.538  0.416  1.0
  Gd  Gd5  1  0.462  0.925  0.416  1.0
  Se  Se6  1  0.690  0.845  0.648  1.0
  Se  Se7  1  0.310  0.155  0.148  1.0
  Se  Se8  1  0.333  0.667  0.982  1.0
  Se  Se9  1  0.845  0.155  0.148  1.0
  Se  Se10  1  0.155  0.310  0.648  1.0
  Se  Se11  1  0.155  0.845  0.648  1.0
  Se  Se12  1  0.667  0.333  0.482  1.0
  Se  Se13  1  0.845  0.690  0.148  1.0
  O  O14  1  0.918  0.334  0.220  1.0
  O  O15  1  0.582  0.418  0.593  1.0
  O  O16  1  0.584  0.918  0.720  1.0
  O  O17  1  0.635  0.817  0.412  1.0
  O  O18  1  0.666  0.082  0.220  1.0
  O  O19  1  0.334  0.918  0.720  1.0
  O  O20  1  0.416  0.082  0.220  1.0
  O  O21  1  0.817  0.635  0.912  1.0
  O  O22  1  0.666  0.584  0.220  1.0
  O  O23  1  0.183  0.817  0.412  1.0
  O  O24  1  0.082  0.416  0.720  1.0
  O  O25  1  0.418  0.582  0.093  1.0
  O  O26  1  0.582  0.164  0.593  1.0
  O  O27  1  0.817  0.183  0.912  1.0
  O  O28  1  0.334  0.416  0.720  1.0
  O  O29  1  0.365  0.183  0.912  1.0
  O  O30  1  0.418  0.836  0.093  1.0
  O  O31  1  0.082  0.666  0.720  1.0
  O  O32  1  0.416  0.334  0.220  1.0
  O  O33  1  0.164  0.582  0.093  1.0
  O  O34  1  0.584  0.666  0.720  1.0
  O  O35  1  0.183  0.365  0.412  1.0
  O  O36  1  0.836  0.418  0.593  1.0
  O  O37  1  0.918  0.584  0.220  1.0
  F  F38  1  0.333  0.667  0.464  1.0
  F  F39  1  0.667  0.333  0.964  1.0
[/CIF]
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The material described by Gd3Se4O12F crystallizes in the hexagonal P6_3mc space group. Gd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(1), and one F(1) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(3) and two equivalent O(1) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Gd(1) and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Gd(1) and one Se(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd(1) and one Se(1) atom. F(1) is bonded in a trigonal planar geometry to three equivalent Gd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Gd3Se4O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.457
_cell_length_b   10.457
_cell_length_c   6.908
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   654.167
_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
  Gd  Gd0  1  0.075  0.538  0.416  1.0
  Gd  Gd1  1  0.538  0.462  0.916  1.0
  Gd  Gd2  1  0.538  0.075  0.916  1.0
  Gd  Gd3  1  0.925  0.462  0.916  1.0
  Gd  Gd4  1  0.462  0.538  0.416  1.0
  Gd  Gd5  1  0.462  0.925  0.416  1.0
  Se  Se6  1  0.690  0.845  0.648  1.0
  Se  Se7  1  0.310  0.155  0.148  1.0
  Se  Se8  1  0.333  0.667  0.982  1.0
  Se  Se9  1  0.845  0.155  0.148  1.0
  Se  Se10  1  0.155  0.310  0.648  1.0
  Se  Se11  1  0.155  0.845  0.648  1.0
  Se  Se12  1  0.667  0.333  0.482  1.0
  Se  Se13  1  0.845  0.690  0.148  1.0
  O  O14  1  0.918  0.334  0.220  1.0
  O  O15  1  0.582  0.418  0.593  1.0
  O  O16  1  0.584  0.918  0.720  1.0
  O  O17  1  0.635  0.817  0.412  1.0
  O  O18  1  0.666  0.082  0.220  1.0
  O  O19  1  0.334  0.918  0.720  1.0
  O  O20  1  0.416  0.082  0.220  1.0
  O  O21  1  0.817  0.635  0.912  1.0
  O  O22  1  0.666  0.584  0.220  1.0
  O  O23  1  0.183  0.817  0.412  1.0
  O  O24  1  0.082  0.416  0.720  1.0
  O  O25  1  0.418  0.582  0.093  1.0
  O  O26  1  0.582  0.164  0.593  1.0
  O  O27  1  0.817  0.183  0.912  1.0
  O  O28  1  0.334  0.416  0.720  1.0
  O  O29  1  0.365  0.183  0.912  1.0
  O  O30  1  0.418  0.836  0.093  1.0
  O  O31  1  0.082  0.666  0.720  1.0
  O  O32  1  0.416  0.334  0.220  1.0
  O  O33  1  0.164  0.582  0.093  1.0
  O  O34  1  0.584  0.666  0.720  1.0
  O  O35  1  0.183  0.365  0.412  1.0
  O  O36  1  0.836  0.418  0.593  1.0
  O  O37  1  0.918  0.584  0.220  1.0
  F  F38  1  0.333  0.667  0.464  1.0
  F  F39  1  0.667  0.333  0.964  1.0
[/CIF]
.