data_LaZrGaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrGaFe
_chemical_formula_sum   'La1 Zr1 Ga1 Fe1'
_cell_volume   82.82
_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  0.73  0.73  0.73  1.0
  Zr  Zr3  1  0.19  0.19  0.19  1.0
  Ga  Ga1  1  0.46  0.46  0.46  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_LaZrGaFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaZrGaFe
_chemical_formula_sum   'La3 Zr3 Ga3 Fe3'
_cell_volume   248.45
_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  0.27  1.0
  Zr  Zr1  3  0.0  0.0  0.81  1.0
  Ga  Ga2  3  0.0  0.0  0.54  1.0
  Fe  Fe3  3  0.0  0.0  1.0  1.0

La Zr Ga Fe
La Zr Ga Fe 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 3 + + + 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
LaZrFeGa crystallizes in the trigonal R3m space group. La(1) is bonded in a 8-coordinate geometry to four equivalent Fe(1) and four equivalent Ga(1) atoms. There are three shorter (2.92 Å) and one longer (3.24 Å) La(1)-Fe(1) bond length. There are three shorter (2.92 Å) and one longer (3.24 Å) La(1)-Ga(1) bond length. Zr(1) is bonded in a distorted single-bond geometry to one Fe(1) and four equivalent Ga(1) atoms. The Zr(1)-Fe(1) bond length is 2.27 Å. There are three shorter (2.92 Å) and one longer (3.24 Å) Zr(1)-Ga(1) bond length. Fe(1) is bonded in a 1-coordinate geometry to four equivalent La(1) and one Zr(1) atom. Ga(1) is bonded in a distorted body-centered cubic geometry to four equivalent La(1) and four equivalent Zr(1) atoms.