M15-ballstick.cif

data_Structure 1
_audit_creation_method 'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date	2022-02-01
_audit_update_record	2022-02-01
_chemical_formula_sum	'C8'
_chemical_formula_weight	96.088
_cell_length_a	 2.0000
_cell_length_b	 4.0000
_cell_length_c	 3.4640
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	90.000
_cell_volume	27.7
_symmetry_int_tables_number	15
_symmetry_space_group_name_H-M	'C 1 2/c 1'
_symmetry_space_group_name_Hall	'-C_2yc'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
C	?	1.200


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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
C1 C  0.0833  0.6250  0.4167  1.000 8 f ? d ? ?