data_SrBeP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrBeP4
_chemical_formula_sum   'Sr1 Be1 P4'
_cell_volume   111.6
_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
  Sr  Sr5  1  0.73  0.73  0.73  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.9  0.9  0.75  1.0
  P  P2  1  0.9  0.75  0.9  1.0
  P  P3  1  0.75  0.9  0.9  1.0
  P  P4  1  0.75  0.75  0.75  1.0

data_SrBeP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   13.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrBeP4
_chemical_formula_sum   'Sr3 Be3 P12'
_cell_volume   334.79
_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
  Sr  Sr0  3  0.0  0.0  0.27  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  P  P2  9  0.1  0.05  0.15  1.0
  P  P3  3  0.0  0.0  0.25  1.0

Sr Be P P P P
Sr Be P P P P 0 5 o o o 1 4 - - - 1 3 - - - 1 2 - - - 2 3 o o o 2 4 o o o 3 4 o o o 
SrBeP4 crystallizes in the trigonal R3m space group. Sr(1) is bonded in a single-bond geometry to three equivalent Be(1) and one P(2) atom. All Sr(1)-Be(1) bond lengths are 3.24 Å. The Sr(1)-P(2) bond length is 0.19 Å. Be(1) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent P(1) atoms. All Be(1)-P(1) bond lengths are 2.09 Å. There are two inequivalent P sites. In the first P site, P(2) is bonded in a single-bond geometry to one Sr(1) and three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 1.40 Å. In the second P site, P(1) is bonded in a 4-coordinate geometry to one Be(1), one P(2), and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 0.81 Å.