The material described by Ba4GaSn3 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one Ga(1), two equivalent Sn(1), and four equivalent Sn(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent Ga(1), one Sn(1), and four equivalent Sn(3) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to four equivalent Ga(1), one Sn(2), and two equivalent Sn(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one Sn(3), two equivalent Sn(2), and four equivalent Sn(1) atoms. Ga(1) is bonded in a 9-coordinate geometry to one Ba(1), two equivalent Ba(2), four equivalent Ba(3), and two equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one Ba(2), two equivalent Ba(1), four equivalent Ba(4), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to one Ba(3), two equivalent Ba(4), four equivalent Ba(1), and two equivalent Sn(1) atoms. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(3), four equivalent Ba(2), and two equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4GaSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.723
_cell_length_b   5.291
_cell_length_c   12.739
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.341
_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
  Ba  Ba0  1  0.000  0.000  0.362  1.0
  Ba  Ba1  1  0.000  0.500  0.863  1.0
  Ba  Ba2  1  0.500  0.500  0.136  1.0
  Ba  Ba3  1  0.500  0.000  0.637  1.0
  Ga  Ga4  1  0.000  0.000  0.069  1.0
  Sn  Sn5  1  0.000  0.500  0.572  1.0
  Sn  Sn6  1  0.500  0.500  0.428  1.0
  Sn  Sn7  1  0.500  0.000  0.933  1.0
[/CIF]
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The material described by Ba4GaSn3 crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one Ga(1), two equivalent Sn(1), and four equivalent Sn(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to two equivalent Ga(1), one Sn(1), and four equivalent Sn(3) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to four equivalent Ga(1), one Sn(2), and two equivalent Sn(3) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one Sn(3), two equivalent Sn(2), and four equivalent Sn(1) atoms. Ga(1) is bonded in a 9-coordinate geometry to one Ba(1), two equivalent Ba(2), four equivalent Ba(3), and two equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to one Ba(2), two equivalent Ba(1), four equivalent Ba(4), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to one Ba(3), two equivalent Ba(4), four equivalent Ba(1), and two equivalent Sn(1) atoms. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(3), four equivalent Ba(2), and two equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4GaSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.723
_cell_length_b   5.291
_cell_length_c   12.739
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.341
_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
  Ba  Ba0  1  0.000  0.000  0.362  1.0
  Ba  Ba1  1  0.000  0.500  0.863  1.0
  Ba  Ba2  1  0.500  0.500  0.136  1.0
  Ba  Ba3  1  0.500  0.000  0.637  1.0
  Ga  Ga4  1  0.000  0.000  0.069  1.0
  Sn  Sn5  1  0.000  0.500  0.572  1.0
  Sn  Sn6  1  0.500  0.500  0.428  1.0
  Sn  Sn7  1  0.500  0.000  0.933  1.0
[/CIF]
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