data_CrBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   151.47
_cell_angle_beta   137.76
_cell_angle_gamma   51.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi2As
_chemical_formula_sum   'Cr1 Bi2 As1'
_cell_volume   96.0
_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
  Cr  Cr3  1  0.0  0.0  0.24  1.0
  Bi  Bi1  1  0.0  0.0  0.02  1.0
  Bi  Bi2  1  0.65  0.0  0.79  1.0
  As  As0  1  0.0  0.41  1.0  1.0

data_CrBi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.83
_cell_length_c   6.7
_cell_angle_alpha   111.12
_cell_angle_beta   104.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi2As
_chemical_formula_sum   'Cr1 Bi2 As1'
_cell_volume   96.0
_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
  Cr  Cr0  1  0.76  0.76  0.76  1.0
  Bi  Bi1  1  0.86  0.21  0.86  1.0
  Bi  Bi2  1  0.98  0.98  0.98  1.0
  As  As3  1  0.0  0.41  0.41  1.0

Cr Bi Bi As
CrBi2As crystallizes in the triclinic P1 space group. Cr(1) is bonded in a distorted single-bond geometry to one Bi(1), two equivalent Bi(2), and two equivalent As(1) atoms. The Cr(1)-Bi(1) bond length is 1.45 Å. There is one shorter (2.04 Å) and one longer (2.96 Å) Cr(1)-Bi(2) bond length. There is one shorter (2.62 Å) and one longer (2.96 Å) Cr(1)-As(1) bond length. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted single-bond geometry to one Cr(1), one Bi(2), and one As(1) atom. The Bi(1)-Bi(2) bond length is 1.58 Å. The Bi(1)-As(1) bond length is 2.92 Å. In the second Bi site, Bi(2) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one Bi(1) atom. As(1) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one Bi(1) atom.