data_Be3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   6.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3C
_chemical_formula_sum   'Be12 C4'
_cell_volume   108.1
_cell_formula_units_Z   4
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  0.94  0.83  0.5  1.0
  Be  Be1  1  0.94  0.83  0.0  1.0
  Be  Be2  1  0.06  0.83  0.5  1.0
  Be  Be3  1  0.11  0.0  0.5  1.0
  Be  Be4  1  0.11  0.0  0.0  1.0
  Be  Be5  1  0.06  0.83  0.0  1.0
  Be  Be6  1  0.06  0.05  0.25  1.0
  Be  Be7  1  0.05  0.61  0.75  1.0
  Be  Be8  1  0.94  0.05  0.25  1.0
  Be  Be9  1  0.0  0.22  0.25  1.0
  Be  Be10  1  0.11  0.44  0.75  1.0
  Be  Be11  1  0.17  0.61  0.75  1.0
  C  C12  1  0.0  0.0  0.5  1.0
  C  C13  1  0.0  0.0  0.0  1.0
  C  C14  1  0.11  0.22  0.25  1.0
  C  C15  1  0.0  0.44  0.75  1.0

data_Be3C
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.22
_cell_length_b   6.99
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Be3C
_chemical_formula_sum   'Be12 C4'
_cell_volume   108.1
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.06  0.25  0.83  1.0
  Be  Be1  2  0.11  0.25  0.0  1.0
  Be  Be2  2  0.94  0.25  0.83  1.0
  Be  Be3  1  0.0  0.5  0.22  1.0
  Be  Be4  1  0.05  0.0  0.61  1.0
  Be  Be5  1  0.06  0.5  0.05  1.0
  Be  Be6  1  0.11  0.0  0.44  1.0
  Be  Be7  1  0.17  0.0  0.61  1.0
  Be  Be8  1  0.94  0.5  0.05  1.0
  C  C9  2  0.0  0.25  0.0  1.0
  C  C10  1  0.0  0.0  0.44  1.0
  C  C11  1  0.11  0.5  0.22  1.0

Be Be Be Be Be Be Be Be Be Be Be Be C C C C
Be Be Be Be Be Be Be Be Be Be Be Be C C C C 0 2 + o o 1 5 + o o 3 12 o o o 4 13 o o o 6 8 - o o 7 11 o o o 9 14 o o o 10 15 o o o 