data_LaMgBeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgBeIr
_chemical_formula_sum   'La1 Mg1 Be1 Ir1'
_cell_volume   73.24
_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  0.66  0.66  0.66  1.0
  Mg  Mg3  1  0.32  0.32  0.32  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.98  0.98  0.98  1.0

data_LaMgBeIr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   11.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaMgBeIr
_chemical_formula_sum   'La3 Mg3 Be3 Ir3'
_cell_volume   219.73
_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  0.34  1.0
  Mg  Mg1  3  0.0  0.0  0.68  1.0
  Be  Be2  3  0.0  0.0  -0.0  1.0
  Ir  Ir3  3  0.0  0.0  0.02  1.0

La Mg Be Ir
La Mg Be Ir 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 3 - o o 0 3 o - o 0 3 o o - 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - - o 1 3 - o - 1 3 o - - 2 3 - - - 
MgBeLaIr crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 10-coordinate geometry to three equivalent Be(1), four equivalent La(1), and three equivalent Ir(1) atoms. All Mg(1)-Be(1) bond lengths are 2.72 Å. There are three shorter (2.71 Å) and one longer (3.91 Å) Mg(1)-La(1) bond length. All Mg(1)-Ir(1) bond lengths are 2.71 Å. Be(1) is bonded in a single-bond geometry to three equivalent Mg(1), three equivalent La(1), and one Ir(1) atom. All Be(1)-La(1) bond lengths are 2.71 Å. The Be(1)-Ir(1) bond length is 0.22 Å. La(1) is bonded in a 11-coordinate geometry to four equivalent Mg(1), three equivalent Be(1), and four equivalent Ir(1) atoms. There are three shorter (2.72 Å) and one longer (3.69 Å) La(1)-Ir(1) bond length. Ir(1) is bonded in a single-bond geometry to three equivalent Mg(1), one Be(1), and four equivalent La(1) atoms.