The material structure described by Na3GaSe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent Ga(1), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(3) atoms. Ga(1) is bonded to two equivalent Na(2), one Se(2), one Se(3), and two equivalent Se(1) atoms to form distorted face-sharing GaNa2Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Na(2), and two equivalent Ga(1) atoms. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Ga(1) atom. In the third Se site, Se(3) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Ga(1) atom. is represented by the CIF card [CIF]
data_Na3GaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.231
_cell_length_b   7.464
_cell_length_c   15.051
_cell_angle_alpha   60.793
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   709.134
_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
  Na  Na0  1  0.031  0.944  0.285  1.0
  Na  Na1  1  0.531  0.056  0.215  1.0
  Na  Na2  1  0.969  0.056  0.715  1.0
  Na  Na3  1  0.469  0.944  0.785  1.0
  Na  Na4  1  0.001  0.725  0.107  1.0
  Na  Na5  1  0.501  0.275  0.393  1.0
  Na  Na6  1  0.999  0.275  0.893  1.0
  Na  Na7  1  0.499  0.725  0.607  1.0
  Na  Na8  1  0.003  0.313  0.396  1.0
  Na  Na9  1  0.503  0.687  0.104  1.0
  Na  Na10  1  0.997  0.687  0.604  1.0
  Na  Na11  1  0.497  0.313  0.896  1.0
  Ga  Ga12  1  0.645  0.667  0.418  1.0
  Ga  Ga13  1  0.145  0.333  0.082  1.0
  Ga  Ga14  1  0.355  0.333  0.582  1.0
  Ga  Ga15  1  0.855  0.667  0.918  1.0
  Se  Se16  1  0.803  0.346  0.074  1.0
  Se  Se17  1  0.303  0.654  0.426  1.0
  Se  Se18  1  0.197  0.654  0.926  1.0
  Se  Se19  1  0.697  0.346  0.574  1.0
  Se  Se20  1  0.249  0.344  0.229  1.0
  Se  Se21  1  0.749  0.656  0.271  1.0
  Se  Se22  1  0.751  0.656  0.771  1.0
  Se  Se23  1  0.251  0.344  0.729  1.0
  Se  Se24  1  0.760  0.954  0.428  1.0
  Se  Se25  1  0.260  0.046  0.072  1.0
  Se  Se26  1  0.240  0.046  0.572  1.0
  Se  Se27  1  0.740  0.954  0.928  1.0
[/CIF]
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The material structure described by Na3GaSe3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent Ga(1), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(3) atoms. Ga(1) is bonded to two equivalent Na(2), one Se(2), one Se(3), and two equivalent Se(1) atoms to form distorted face-sharing GaNa2Se4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Na(2), and two equivalent Ga(1) atoms. In the second Se site, Se(2) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Ga(1) atom. In the third Se site, Se(3) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Ga(1) atom. is represented by the CIF card [CIF]
data_Na3GaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.231
_cell_length_b   7.464
_cell_length_c   15.051
_cell_angle_alpha   60.793
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   709.134
_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
  Na  Na0  1  0.031  0.944  0.285  1.0
  Na  Na1  1  0.531  0.056  0.215  1.0
  Na  Na2  1  0.969  0.056  0.715  1.0
  Na  Na3  1  0.469  0.944  0.785  1.0
  Na  Na4  1  0.001  0.725  0.107  1.0
  Na  Na5  1  0.501  0.275  0.393  1.0
  Na  Na6  1  0.999  0.275  0.893  1.0
  Na  Na7  1  0.499  0.725  0.607  1.0
  Na  Na8  1  0.003  0.313  0.396  1.0
  Na  Na9  1  0.503  0.687  0.104  1.0
  Na  Na10  1  0.997  0.687  0.604  1.0
  Na  Na11  1  0.497  0.313  0.896  1.0
  Ga  Ga12  1  0.645  0.667  0.418  1.0
  Ga  Ga13  1  0.145  0.333  0.082  1.0
  Ga  Ga14  1  0.355  0.333  0.582  1.0
  Ga  Ga15  1  0.855  0.667  0.918  1.0
  Se  Se16  1  0.803  0.346  0.074  1.0
  Se  Se17  1  0.303  0.654  0.426  1.0
  Se  Se18  1  0.197  0.654  0.926  1.0
  Se  Se19  1  0.697  0.346  0.574  1.0
  Se  Se20  1  0.249  0.344  0.229  1.0
  Se  Se21  1  0.749  0.656  0.271  1.0
  Se  Se22  1  0.751  0.656  0.771  1.0
  Se  Se23  1  0.251  0.344  0.729  1.0
  Se  Se24  1  0.760  0.954  0.428  1.0
  Se  Se25  1  0.260  0.046  0.072  1.0
  Se  Se26  1  0.240  0.046  0.572  1.0
  Se  Se27  1  0.740  0.954  0.928  1.0
[/CIF]
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