data_LaGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGe2Se
_chemical_formula_sum   'La1 Ge2 Se1'
_cell_volume   96.89
_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
  La  La2  1  0.65  0.65  0.65  1.0
  Ge  Ge0  1  0.82  0.82  0.82  1.0
  Ge  Ge1  1  0.47  0.47  0.47  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_LaGe2Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaGe2Se
_chemical_formula_sum   'La3 Ge6 Se3'
_cell_volume   290.68
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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  0.35  1.0
  Ge  Ge1  3  0.0  0.0  0.18  1.0
  Ge  Ge2  3  0.0  0.0  0.53  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

La Ge Ge Se
LaGe2Se crystallizes in the trigonal R3m space group. La(1) is bonded to one Ge(1), one Ge(2), and three equivalent Se(1) atoms to form distorted LaGe2Se3 trigonal bipyramids that share corners with six equivalent La(1)Ge2Se3 trigonal bipyramids and  a cornercorner with one Se(1)La3Ge trigonal pyramid. The La(1)-Ge(1) bond length is 2.24 Å. The La(1)-Ge(2) bond length is 2.24 Å. All La(1)-Se(1) bond lengths are 2.99 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a linear geometry to one La(1) and one Se(1) atom. The Ge(1)-Se(1) bond length is 2.24 Å. In the second Ge site, Ge(2) is bonded in a single-bond geometry to one La(1) atom. Se(1) is bonded to three equivalent La(1) and one Ge(1) atom to form SeLa3Ge trigonal pyramids that share  a cornercorner with one La(1)Ge2Se3 trigonal bipyramid and corners with six equivalent Se(1)La3Ge trigonal pyramids.