data_3c2s
#3-cycle-2-step graphane

_symmetry_space_group_name_H-M    'P b c m'
_symmetry_Int_Tables_number       57

_cell_length_c                    8.47
_cell_length_a                    10.0
_cell_length_b                    9.203

_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000

loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_z
_atom_site_fract_x
_atom_site_fract_y
H 4g 0.12203130 0.2954317 0.0445837202
H 4g 0.12796870 0.7045660 0.8028417867
C 4g 0.09059866 0.5028002 0.0009054428
C 4g 0.15939886 0.4971907 0.8465171137
C 4g 0.15926150 0.3904578 0.0963273234
C 4g 0.09073864 0.6095479 0.7510990142
H 4g 0.12434570 0.6007204 0.0477938560
H 4g 0.12565934 0.3992847 0.7996186951

data_dmh-strained
#strained DMH structure

_symmetry_space_group_name_H-M "R -3"
_symmetry_Int_Tables_number   148

_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c  12.24

_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma  120.000

loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C   6c   0.0000000     0.0000000   0.6803534
C   18f  0.2332855     0.0645335   0.5210336
C   18f  0.2362737     0.0599022   0.6415319
H   6c   0.0000000     0.0000000   0.7657836
H   18f  0.3410955     0.2609806   0.3366129
H   18f  0.1104390    -0.2893982   0.5086900


data_poly-pyr_1
#polymerized pyridine (1)

_symmetry_space_group_name_H-M    'P m a 2'
_symmetry_Int_Tables_number       28

_cell_length_a                    7.477000
_cell_length_b                    3.754
_cell_length_c                    11.072


_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000

loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1    2c    0.250000000   0.882003608   0.048238601
C1    4d    0.912713132   0.888421815   0.052730563
C2    4d    0.084465372   0.388246741   -0.05021096
C3    2c    0.250000000   0.625450953   -0.05205046
H1    4d    0.905558181   0.745489756   0.139383552
H2    4d    0.086661577   0.241400209   -0.1366115
H3    2c    0.250000000   0.762583688   -0.1414714


data_poly-pyr_2
#polymeric pyridine (2)

_symmetry_space_group_name_H-M    'P m n 21'
_symmetry_Int_Tables_number       31



_cell_length_a                    7.472 
_cell_length_b                    11.072
_cell_length_c                    3.750 

_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000

loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N   2a     0.000000000   -0.04270883   0.630273102
C   2a     0.000000000   0.057616138   0.373316144
C   4b     0.339684158   0.048645008   0.358898979
C   4b     0.331516540   -0.05431737   0.635698154
H   2a     0.000000000   0.146811554   0.510784833
H   4b     0.351438244   0.134484571   0.506327390
H   4b     0.328517965   -0.1408236   0.490743437


data_copoly_pyridine_acetylene
#copolymeric pyridine-acetylene 3D structure (rhombohedral setting)

_symmetry_space_group_name_H-M    'R-3:R'
_symmetry_Int_Tables_number 148

_cell_length_a 5.791
_cell_length_b 5.791
_cell_length_c 5.791

_cell_angle_alpha 70.0
_cell_angle_beta 70.0
_cell_angle_gamma 70.0

loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z

N    6c     0.677042119   0.677042119   0.677042119
C    18f    0.450248954   0.347826755   0.765052871
C    18f    0.581266328   0.462843058   0.874454374
H    18f    0.083295554   0.248108393   0.684016452
H    18f    0.801867505   0.081756359   0.62828756

data_poly_NCH_3D
#polymerized HCN in 3D structure (rhombohedral setting)

_symmetry_space_group_name_H-M    'R 3:R'
_symmetry_Int_Tables_number       146

_cell_length_c                    5.481
_cell_length_a                    5.481
_cell_length_b                    5.481

_cell_angle_alpha                 72.4
_cell_angle_beta                  72.4
_cell_angle_gamma                 72.4

loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_z
_atom_site_fract_x
_atom_site_fract_y
N     1a   0.685973364   0.685973364   0.685973364
N     3b   0.452847050   0.343011730   0.764638217
N     3b   0.419129334   0.535659676   0.119338079
C     1a   0.317491157   0.317491157   0.317491157
C     3b   0.590174838   0.458999836   0.878147847
C     3b   0.544184372   0.653070815   0.239800161
H     1a   0.226869828   0.226869828   0.226869828
H     3b   0.812037151   0.091829583   0.624740324
H     3b   0.918873113   0.766963421   0.306667838

data_poly_NCH_2D
#polymerized HCN in 2D structure (B-graphane type)

_symmetry_space_group_name_H-M    'P m n 21 '
_symmetry_Int_Tables_number       31

_cell_length_a                    2.383 
_cell_length_b                    11.072
_cell_length_c                    3.580 

_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000

loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H   2a  0.000000000   0.141344443   0.509196846
C   2a  0.000000000   0.054007593   0.359474707
N   2a  0.000000000   0.951072529   0.629017215