data_1011060_molecule_0
_[local]_cod_src_chemical_name_systematic Carbon
_[local]_cod_src_chemical_name_mineral 'Graphite 2H'
_[local]_cod_src_chemical_formula_structural C
_[local]_cod_src_chemical_formula_sum
;
;
_publ_section_title              'Ueber die Kristallstruktur des Graphits.'
_publ_author_name                'Hassel, O'
_journal_name_full               'Zeitschrift fuer Physik'
_journal_volume                  25
_journal_year                    1924
_journal_page_first              317
_journal_page_last               337
_cell_length_a                   2.47
_cell_length_b                   2.47
_cell_length_c                   6.79
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            C2
_cod_data_source_file            cif_molecule_208.inp
_cod_data_source_block           1011060
_cell_formula_units_Z            2
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 186
_cod_molecule_is_polymer         yes
loop_
_atom_type_symbol
_atom_type_oxidation_number
C0 0.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
C1 C0 0.000000 0.000000 0.000000 1. d
C2 C0 0.333300 0.666700 0.005000 1. d
C1_7_555 C0 0.000000 0.000000 0.500000 1. d
C2_7_555 C0 0.666700 0.333300 0.505000 1. d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
C1 C1 1_555 1 x,y,z 555 0 0 0 2 6
C2 C2 1_555 1 x,y,z 555 0 0 0 2 6
C1_7_555 C1 7_555 7 -x,-y,z+1/2 555 0 0 0 2 6
C2_7_555 C2 7_555 7 -x,-y,z+1/2 555 0 0 0 2 6
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
C1 -y,x-y,z
C1 -x+y,-x,z
C1 -y,-x,z
C1 -x+y,y,z
C1 x,x-y,z
C2 -y,x-y,z
C2 -x+y,-x,z
C2 -y,-x,z
C2 -x+y,y,z
C2 x,x-y,z
C1_7_555 -y,x-y,z
C1_7_555 -x+y,-x,z
C1_7_555 -y,-x,z
C1_7_555 -x+y,y,z
C1_7_555 x,x-y,z
C2_7_555 -y,x-y,z
C2_7_555 -x+y,-x,z
C2_7_555 -y,-x,z
C2_7_555 -x+y,y,z
C2_7_555 x,x-y,z
