data_BeB2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   3.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeB2Pt
_chemical_formula_sum   'Be1 B2 Pt1'
_cell_volume   37.8
_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  Be2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.66  0.66  0.66  1.0
  B  B1  1  0.33  0.33  0.33  1.0
  Pt  Pt3  1  1.0  1.0  1.0  1.0

data_BeB2Pt
_symmetry_space_group_name_H-M   R-3m
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   9.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   166
_chemical_formula_structural   BeB2Pt
_chemical_formula_sum   'Be3 B6 Pt3'
_cell_volume   113.4
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, x-y, z'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-x+1/3, -y+2/3, -z+2/3'
  15  '-y+1/3, x-y+2/3, z+2/3'
  16  'y+1/3, -x+y+2/3, -z+2/3'
  17  '-x+y+1/3, -x+2/3, z+2/3'
  18  'x-y+1/3, x+2/3, -z+2/3'
  19  'y+1/3, x+2/3, -z+2/3'
  20  '-y+1/3, -x+2/3, z+2/3'
  21  'x-y+1/3, -y+2/3, -z+2/3'
  22  '-x+y+1/3, y+2/3, z+2/3'
  23  '-x+1/3, -x+y+2/3, -z+2/3'
  24  'x+1/3, x-y+2/3, z+2/3'
  25  'x+2/3, y+1/3, z+1/3'
  26  '-x+2/3, -y+1/3, -z+1/3'
  27  '-y+2/3, x-y+1/3, z+1/3'
  28  'y+2/3, -x+y+1/3, -z+1/3'
  29  '-x+y+2/3, -x+1/3, z+1/3'
  30  'x-y+2/3, x+1/3, -z+1/3'
  31  'y+2/3, x+1/3, -z+1/3'
  32  '-y+2/3, -x+1/3, z+1/3'
  33  'x-y+2/3, -y+1/3, -z+1/3'
  34  '-x+y+2/3, y+1/3, z+1/3'
  35  '-x+2/3, -x+y+1/3, -z+1/3'
  36  '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
  B  B1  6  0.0  0.0  0.34  1.0
  Pt  Pt2  3  -0.0  -0.0  0.0  1.0

Be B B Pt 0 3 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 - - o 2 3 - o - 2 3 o - - 