data_BeCoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   3.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCoP
_chemical_formula_sum   'Be1 Co1 P1'
_cell_volume   33.61
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.28  0.28  0.28  1.0
  P  P2  1  0.56  0.56  0.56  1.0

data_BeCoP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BeCoP
_chemical_formula_sum   'Be3 Co3 P3'
_cell_volume   100.84
_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
  Be  Be0  3  0.0  0.0  0.0  1.0
  Co  Co1  3  0.0  0.0  0.72  1.0
  P  P2  3  0.0  0.0  0.44  1.0

Be Co P
Be Co P 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 
BeCoP is half-Heusler structured and crystallizes in the trigonal R3m space group. Be(1) is bonded in a 7-coordinate geometry to four equivalent Co(1) and three equivalent P(1) atoms. There are three shorter (2.14 Å) and one longer (2.49 Å) Be(1)-Co(1) bond length. All Be(1)-P(1) bond lengths are 2.29 Å. Co(1) is bonded in a body-centered cubic geometry to four equivalent Be(1) and four equivalent P(1) atoms. There are three shorter (2.14 Å) and one longer (2.49 Å) Co(1)-P(1) bond length. P(1) is bonded in a 7-coordinate geometry to three equivalent Be(1) and four equivalent Co(1) atoms.