data_global
_chemical_name_mineral 'Carbon'
loop_
_publ_author_name
'Bucknum M J'
'Castro E A'
_journal_name_full 'Journal of Chemical Theory and Computation'
_journal_volume 2 
_journal_year 2006
_journal_page_first 775
_journal_page_last 781
_publ_section_title
;
 The carbon allotrope hexagonite and its potential
 synthesis from cold compression of carbon nanotubes
;
_database_code_amcsd 0013020
_chemical_compound_source 'hypothetical structure'
_chemical_formula_sum 'C5'
_cell_length_a 4.89
_cell_length_b 4.89
_cell_length_c 3.88
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 80.349
_exptl_crystal_density_diffrn      2.482
_symmetry_space_group_name_H-M 'P 6/m m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,z'
  'x,x-y,-z'
  '-x+y,-x,-z'
  'x-y,x,z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,z'
  '-x+y,y,-z'
  'x,y,-z'
  '-x,-y,z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,x-y,-z'
  'y,-x+y,z'
  '-x+y,y,z'
  'x-y,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1   0.66667   0.33333   0.18400
C2   0.50000   0.50000   0.34000