data_LaGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGa3
_chemical_formula_sum   'La2 Ga6'
_cell_volume   184.98
_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  La6  1  0.85  0.85  0.85  1.0
  La  La7  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.42  0.0  0.85  1.0
  Ga  Ga1  1  0.27  0.0  0.85  1.0
  Ga  Ga2  1  0.85  0.42  0.0  1.0
  Ga  Ga3  1  0.85  0.27  0.0  1.0
  Ga  Ga4  1  0.0  0.85  0.27  1.0
  Ga  Ga5  1  0.0  0.85  0.42  1.0

data_LaGa3
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.06
_cell_length_b   8.06
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   LaGa3
_chemical_formula_sum   'La6 Ga18'
_cell_volume   554.93
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  La  La1  3  0.0  0.0  0.85  1.0
  Ga  Ga2  9  0.09  0.76  0.76  1.0
  Ga  Ga3  9  0.14  0.71  0.71  1.0

La La Ga Ga Ga Ga Ga Ga
LaGa3 crystallizes in the trigonal R3 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a tetrahedral geometry to one La(2) and three equivalent Ga(1) atoms. The La(1)-La(2) bond length is 1.49 Å. All La(1)-Ga(1) bond lengths are 2.57 Å. In the second La site, La(2) is bonded in a tetrahedral geometry to one La(1) and three equivalent Ga(2) atoms. All La(2)-Ga(2) bond lengths are 1.78 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted bent 150 degrees geometry to one La(1) and one Ga(2) atom. The Ga(1)-Ga(2) bond length is 0.86 Å. In the second Ga site, Ga(2) is bonded in a distorted single-bond geometry to one La(2) and one Ga(1) atom.