data_Ce2GdAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2GdAs
_chemical_formula_sum   'Ce2 Gd1 As1'
_cell_volume   116.58
_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
  Ce  Ce1  1  0.94  0.94  0.94  1.0
  Ce  Ce2  1  0.82  0.82  0.82  1.0
  Gd  Gd3  1  0.88  0.88  0.88  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Ce2GdAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   13.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ce2GdAs
_chemical_formula_sum   'Ce6 Gd3 As3'
_cell_volume   349.73
_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
  Ce  Ce0  3  0.0  0.0  0.06  1.0
  Ce  Ce1  3  0.0  0.0  0.18  1.0
  Gd  Gd2  3  0.0  0.0  0.12  1.0
  As  As3  3  0.0  0.0  0.0  1.0

Ce Ce Gd As
Ce Ce Gd As 0 2 o o o 0 3 + + + 1 2 o o o 
GdCe2As crystallizes in the trigonal R3m space group. Gd(1) is bonded in a linear geometry to one Ce(1) and one Ce(2) atom. The Gd(1)-Ce(1) bond length is 0.82 Å. The Gd(1)-Ce(2) bond length is 0.82 Å. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a linear geometry to one Gd(1) and one As(1) atom. The Ce(1)-As(1) bond length is 0.82 Å. In the second Ce site, Ce(2) is bonded in a distorted single-bond geometry to one Gd(1) and three equivalent As(1) atoms. All Ce(2)-As(1) bond lengths are 3.75 Å. As(1) is bonded in a single-bond geometry to one Ce(1) and three equivalent Ce(2) atoms.