data_Cr4BiP
_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   Cr4BiP
_chemical_formula_sum   'Cr4 Bi1 P1'
_cell_volume   86.31
_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  Cr1  1  0.61  0.61  0.41  1.0
  Cr  Cr2  1  0.61  0.41  0.61  1.0
  Cr  Cr3  1  0.41  0.61  0.61  1.0
  Cr  Cr4  1  0.41  0.41  0.41  1.0
  Bi  Bi0  1  0.75  0.75  0.75  1.0
  P  P5  1  0.0  0.0  0.0  1.0

data_Cr4BiP
_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   Cr4BiP
_chemical_formula_sum   'Cr12 Bi3 P3'
_cell_volume   258.92
_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
  Cr  Cr0  9  0.13  0.07  0.46  1.0
  Cr  Cr1  3  0.0  0.0  0.59  1.0
  Bi  Bi2  3  0.0  0.0  0.25  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Cr Cr Cr Cr Bi P
Cr4BiP crystallizes in the trigonal R3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one Cr(2), two equivalent Cr(1), two equivalent Bi(1), and one P(1) atom. The Cr(1)-Cr(2) bond length is 1.73 Å. Both Cr(1)-Cr(1) bond lengths are 1.00 Å. There is one shorter (2.65 Å) and one longer (2.72 Å) Cr(1)-Bi(1) bond length. The Cr(1)-P(1) bond length is 2.75 Å. In the second Cr site, Cr(2) is bonded in a 9-coordinate geometry to three equivalent Cr(1), three equivalent Bi(1), and three equivalent P(1) atoms. All Cr(2)-Bi(1) bond lengths are 2.87 Å. All Cr(2)-P(1) bond lengths are 3.00 Å. Bi(1) is bonded in a 13-coordinate geometry to three equivalent Cr(2), six equivalent Cr(1), and four equivalent P(1) atoms. There is one shorter (2.99 Å) and three longer (3.05 Å) Bi(1)-P(1) bond lengths. P(1) is bonded in a 10-coordinate geometry to three equivalent Cr(1), three equivalent Cr(2), and four equivalent Bi(1) atoms.