data_AlCrAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrAs2
_chemical_formula_sum   'Al1 Cr1 As2'
_cell_volume   65.25
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.0  0.41  1.0
  As  As1  1  0.55  0.55  0.76  1.0
  As  As2  1  0.55  0.55  0.05  1.0

data_AlCrAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCrAs2
_chemical_formula_sum   'Al2 Cr2 As4'
_cell_volume   130.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  0.0  0.0  0.41  1.0
  As  As2  2  0.05  0.5  0.05  1.0
  As  As3  2  0.05  0.5  0.76  1.0

Al Cr As As
Al Cr As As 0 2 - - - 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 o o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 2 3 o o + 
CrAlAs2 crystallizes in the monoclinic Cm space group. Cr(1) is bonded in a 11-coordinate geometry to four equivalent Cr(1), one Al(1), three equivalent As(1), and three equivalent As(2) atoms. All Cr(1)-Cr(1) bond lengths are 3.09 Å. The Cr(1)-Al(1) bond length is 2.77 Å. There is one shorter (3.11 Å) and two longer (3.25 Å) Cr(1)-As(1) bond lengths. There is one shorter (3.11 Å) and two longer (3.25 Å) Cr(1)-As(2) bond lengths. Al(1) is bonded in a 9-coordinate geometry to one Cr(1), four equivalent As(1), and four equivalent As(2) atoms. There are a spread of Al(1)-As(1) bond distances ranging from 2.58-2.91 Å. There are a spread of Al(1)-As(2) bond distances ranging from 2.01-2.42 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to three equivalent Cr(1), four equivalent Al(1), and one As(2) atom. The As(1)-As(2) bond length is 2.02 Å. In the second As site, As(2) is bonded in a 5-coordinate geometry to three equivalent Cr(1), four equivalent Al(1), and one As(1) atom.