# HMTTF-tBuMe cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a      6.30299640
_cell_length_b     14.12722403
_cell_length_c      6.25578643
_cell_angle_alpha   91.64453212
_cell_angle_beta   110.33050389
_cell_angle_gamma   90.79217936
_cell_formula_units_Z  1
_symmetry_space_group_name_H-M  'P-1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,1-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S     .27336429   .56878947   .15491843
  S     .77607592   .55878860   .30051746
  C     .51017769   .52695318   .09512903
  C     .43552946   .63196919   .40211586
  C     .66263342   .62766657   .46715887
  C     .36106211   .69640445   .55535597
  C     .58651638   .71803855   .75860838
  C     .78262808   .68936705   .67353140
  C     .61003682   .81828342   .87275801
  C     .40617804   .83255825   .95039666
  C     .61606992   .89564657   .70749384
  C     .83189621   .82143296  1.08275109
  C     .88907731   .91434124  1.22413831
  H     .82153173   .76319393  1.19260491
  H     .97355329   .80471020  1.02447138
  H     .28445985   .76051532   .46624714
  H     .23342679   .66273656   .61367327
  H     .58889874   .66790758   .89059748
  H     .91626203   .65253030   .80457252
  H     .86480160   .75101818   .62691018
  H     .41820785   .90123950  1.04104440
  H     .24661042   .83120076   .80408822
  H     .39488578   .77644142  1.06463759
  H     .61749582   .96648908   .78495151
  H     .76752029   .89171275   .65915887
  H     .46708432   .89063952   .55002935
  H    1.04640625   .90821691  1.37106317
  H     .91520171   .97361213  1.12542903
  H     .75629492   .93422613  1.29188930
