data_LaZrBeIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrBeIn
_chemical_formula_sum   'La1 Zr1 Be1 In1'
_cell_volume   96.69
_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  0.64  0.64  0.64  1.0
  Zr  Zr3  1  0.82  0.82  0.82  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.46  0.46  0.46  1.0

data_LaZrBeIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaZrBeIn
_chemical_formula_sum   'La3 Zr3 Be3 In3'
_cell_volume   290.06
_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  0.36  1.0
  Zr  Zr1  3  0.0  0.0  0.18  1.0
  Be  Be2  3  0.0  0.0  0.0  1.0
  In  In3  3  0.0  0.0  0.54  1.0

La Zr Be In
BeLaZrIn crystallizes in the trigonal R3m space group. Be(1) is bonded to three equivalent La(1) and one Zr(1) atom to form BeLa3Zr trigonal pyramids that share corners with three equivalent Zr(1)LaBeIn3 trigonal bipyramids and corners with six equivalent Be(1)La3Zr trigonal pyramids. All Be(1)-La(1) bond lengths are 2.99 Å. The Be(1)-Zr(1) bond length is 2.25 Å. La(1) is bonded in a 5-coordinate geometry to three equivalent Be(1), one Zr(1), and one In(1) atom. The La(1)-Zr(1) bond length is 2.25 Å. The La(1)-In(1) bond length is 2.25 Å. Zr(1) is bonded to one Be(1), one La(1), and three equivalent In(1) atoms to form distorted ZrLaBeIn3 trigonal bipyramids that share corners with six equivalent Zr(1)LaBeIn3 trigonal bipyramids and corners with three equivalent Be(1)La3Zr trigonal pyramids. All Zr(1)-In(1) bond lengths are 2.99 Å. In(1) is bonded in a distorted single-bond geometry to one La(1) and three equivalent Zr(1) atoms.