data_BaCr2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2P
_chemical_formula_sum   'Ba1 Cr2 P1'
_cell_volume   87.51
_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
  Ba  Ba0  1  0.52  0.52  0.52  1.0
  Cr  Cr1  1  0.29  0.29  0.29  1.0
  Cr  Cr2  1  0.76  0.76  0.76  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_BaCr2P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCr2P
_chemical_formula_sum   'Ba3 Cr6 P3'
_cell_volume   262.54
_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
  Ba  Ba0  3  0.0  0.0  0.48  1.0
  Cr  Cr1  3  0.0  0.0  0.24  1.0
  Cr  Cr2  3  0.0  0.0  0.71  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Ba Cr Cr P
BaCr2P is Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent Cr(1), four equivalent Cr(2), and six equivalent P(1) atoms. There is one shorter (2.91 Å) and three longer (3.10 Å) Ba(1)-Cr(1) bond lengths. There is one shorter (2.91 Å) and three longer (3.10 Å) Ba(1)-Cr(2) bond lengths. There are three shorter (3.36 Å) and three longer (3.70 Å) Ba(1)-P(1) bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1) and three equivalent P(1) atoms. All Cr(1)-P(1) bond lengths are 2.94 Å. In the second Cr site, Cr(2) is bonded in a distorted body-centered cubic geometry to four equivalent Ba(1) and four equivalent P(1) atoms. There is one shorter (2.91 Å) and three longer (3.10 Å) Cr(2)-P(1) bond lengths. P(1) is bonded in a 13-coordinate geometry to six equivalent Ba(1), three equivalent Cr(1), and four equivalent Cr(2) atoms.