data_Ce4As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4As3
_chemical_formula_sum   'Ce8 As6'
_cell_volume   352.88
_cell_formula_units_Z   2
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  Ce0  1  0.63  0.63  0.63  1.0
  Ce  Ce1  1  0.6  0.05  0.4  1.0
  Ce  Ce2  1  0.4  0.6  0.05  1.0
  Ce  Ce3  1  0.05  0.4  0.6  1.0
  Ce  Ce4  1  0.63  0.37  0.82  1.0
  Ce  Ce5  1  0.82  0.63  0.37  1.0
  Ce  Ce6  1  0.37  0.82  0.63  1.0
  Ce  Ce7  1  0.85  0.85  0.85  1.0
  As  As8  1  0.0  0.23  0.34  1.0
  As  As9  1  0.34  0.0  0.23  1.0
  As  As10  1  0.11  0.0  0.68  1.0
  As  As11  1  0.68  0.11  0.0  1.0
  As  As12  1  0.23  0.34  0.0  1.0
  As  As13  1  0.0  0.68  0.11  1.0

data_Ce4As3
_symmetry_space_group_name_H-M   R3
_cell_length_a   12.59
_cell_length_b   12.59
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ce4As3
_chemical_formula_sum   'Ce24 As18'
_cell_volume   1058.64
_cell_formula_units_Z   6
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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  9  0.02  0.78  0.61  1.0
  Ce  Ce1  9  0.03  0.42  0.02  1.0
  Ce  Ce2  3  0.0  0.0  0.63  1.0
  Ce  Ce3  3  0.0  0.0  0.85  1.0
  As  As4  9  0.04  0.19  0.19  1.0
  As  As5  9  0.07  0.82  0.93  1.0

Ce Ce Ce Ce Ce Ce Ce Ce As As As As As As
Ce Ce Ce Ce Ce Ce Ce Ce As As As As As As 0 7 o o o 0 4 o o o 0 5 o o o 0 6 o o o 1 9 o o o 1 4 o o o 2 12 o o o 2 5 o o o 3 8 o o o 3 6 o o o 4 11 o o + 4 13 + o + 5 13 + o o 5 10 + + o 6 10 o + o 6 11 o + + 7 10 + + o 7 11 o + + 7 13 + o + 8 11 - o o 9 13 o - o 10 12 o o + 
Ce4As3 crystallizes in the trigonal R3 space group. There are four inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a distorted single-bond geometry to one Ce(4) atom. The Ce(1)-Ce(4) bond length is 1.74 Å. In the second Ce site, Ce(2) is bonded in a single-bond geometry to one As(1) atom. The Ce(2)-As(1) bond length is 1.82 Å. In the third Ce site, Ce(3) is bonded in a distorted L-shaped geometry to two equivalent As(2) atoms. There is one shorter (2.55 Å) and one longer (2.82 Å) Ce(3)-As(2) bond length. In the fourth Ce site, Ce(4) is bonded in a 7-coordinate geometry to one Ce(1), three equivalent As(1), and three equivalent As(2) atoms. All Ce(4)-As(1) bond lengths are 3.37 Å. All Ce(4)-As(2) bond lengths are 2.90 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a single-bond geometry to one Ce(2) and one Ce(4) atom. In the second As site, As(2) is bonded in a 3-coordinate geometry to one Ce(4) and two equivalent Ce(3) atoms.