The compound described by La3CuGaSe7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one Se(2), three equivalent Se(3), and four equivalent Se(1) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Se(1) atoms. Ga(1) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent La(1) and one Cu(1) atom. In the second Se site, Se(2) is bonded in a tetrahedral geometry to three equivalent La(1) and one Ga(1) atom. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent La(1) and one Ga(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3GaCuSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.627
_cell_length_b   10.627
_cell_length_c   6.376
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   623.620
_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
  La  La0  1  0.147  0.778  0.074  1.0
  La  La1  1  0.222  0.369  0.074  1.0
  La  La2  1  0.631  0.853  0.074  1.0
  La  La3  1  0.853  0.222  0.574  1.0
  La  La4  1  0.778  0.631  0.574  1.0
  La  La5  1  0.369  0.147  0.574  1.0
  Ga  Ga6  1  0.333  0.667  0.488  1.0
  Ga  Ga7  1  0.667  0.333  0.988  1.0
  Cu  Cu8  1  0.000  0.000  0.136  1.0
  Cu  Cu9  1  0.000  0.000  0.636  1.0
  Se  Se10  1  0.255  0.104  0.112  1.0
  Se  Se11  1  0.896  0.151  0.112  1.0
  Se  Se12  1  0.849  0.745  0.112  1.0
  Se  Se13  1  0.745  0.896  0.612  1.0
  Se  Se14  1  0.104  0.849  0.612  1.0
  Se  Se15  1  0.151  0.255  0.612  1.0
  Se  Se16  1  0.333  0.667  0.864  1.0
  Se  Se17  1  0.667  0.333  0.364  1.0
  Se  Se18  1  0.430  0.910  0.341  1.0
  Se  Se19  1  0.090  0.520  0.341  1.0
  Se  Se20  1  0.480  0.570  0.341  1.0
  Se  Se21  1  0.570  0.090  0.841  1.0
  Se  Se22  1  0.910  0.480  0.841  1.0
  Se  Se23  1  0.520  0.430  0.841  1.0
[/CIF]
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The compound described by La3CuGaSe7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one Se(2), three equivalent Se(3), and four equivalent Se(1) atoms. Cu(1) is bonded in a trigonal planar geometry to three equivalent Se(1) atoms. Ga(1) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent La(1) and one Cu(1) atom. In the second Se site, Se(2) is bonded in a tetrahedral geometry to three equivalent La(1) and one Ga(1) atom. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent La(1) and one Ga(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3GaCuSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.627
_cell_length_b   10.627
_cell_length_c   6.376
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   623.620
_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
  La  La0  1  0.147  0.778  0.074  1.0
  La  La1  1  0.222  0.369  0.074  1.0
  La  La2  1  0.631  0.853  0.074  1.0
  La  La3  1  0.853  0.222  0.574  1.0
  La  La4  1  0.778  0.631  0.574  1.0
  La  La5  1  0.369  0.147  0.574  1.0
  Ga  Ga6  1  0.333  0.667  0.488  1.0
  Ga  Ga7  1  0.667  0.333  0.988  1.0
  Cu  Cu8  1  0.000  0.000  0.136  1.0
  Cu  Cu9  1  0.000  0.000  0.636  1.0
  Se  Se10  1  0.255  0.104  0.112  1.0
  Se  Se11  1  0.896  0.151  0.112  1.0
  Se  Se12  1  0.849  0.745  0.112  1.0
  Se  Se13  1  0.745  0.896  0.612  1.0
  Se  Se14  1  0.104  0.849  0.612  1.0
  Se  Se15  1  0.151  0.255  0.612  1.0
  Se  Se16  1  0.333  0.667  0.864  1.0
  Se  Se17  1  0.667  0.333  0.364  1.0
  Se  Se18  1  0.430  0.910  0.341  1.0
  Se  Se19  1  0.090  0.520  0.341  1.0
  Se  Se20  1  0.480  0.570  0.341  1.0
  Se  Se21  1  0.570  0.090  0.841  1.0
  Se  Se22  1  0.910  0.480  0.841  1.0
  Se  Se23  1  0.520  0.430  0.841  1.0
[/CIF]
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