data_LaCrGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrGa2
_chemical_formula_sum   'La1 Cr1 Ga2'
_cell_volume   86.35
_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  La3  1  0.26  0.26  0.26  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.51  0.51  0.51  1.0
  Ga  Ga2  1  0.75  0.75  0.75  1.0

data_LaCrGa2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaCrGa2
_chemical_formula_sum   'La3 Cr3 Ga6'
_cell_volume   259.05
_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  0.74  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Ga  Ga2  3  0.0  0.0  0.25  1.0
  Ga  Ga3  3  0.0  0.0  0.49  1.0

La Cr Ga Ga
LaCrGa2 crystallizes in the trigonal R3m space group. La(1) is bonded in a 8-coordinate geometry to four equivalent Cr(1), four equivalent Ga(1), and six equivalent Ga(2) atoms. There are three shorter (2.99 Å) and one longer (3.19 Å) La(1)-Cr(1) bond length. There is one shorter (2.99 Å) and three longer (3.05 Å) La(1)-Ga(1) bond lengths. There are three shorter (3.45 Å) and three longer (3.57 Å) La(1)-Ga(2) bond lengths. Cr(1) is bonded in a body-centered cubic geometry to four equivalent La(1) and four equivalent Ga(2) atoms. There is one shorter (2.99 Å) and three longer (3.05 Å) Cr(1)-Ga(2) bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent La(1) and four equivalent Ga(2) atoms to form distorted edge-sharing GaLa4Ga4 tetrahedra. There is one shorter (2.99 Å) and three longer (3.05 Å) Ga(1)-Ga(2) bond lengths. In the second Ga site, Ga(2) is bonded in a 14-coordinate geometry to six equivalent La(1), four equivalent Cr(1), and four equivalent Ga(1) atoms.