# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'beta-Toluene'
_chemical_formula_sum 'C7 H8'

loop_
_publ_author_name
 'D. Andre'
 'R. Fourme'
 'J. {Bruneaux-Poulle}'
 'L. Bosio'
_journal_name_full_name
;
 Journal of Molecular Structure
;
_journal_volume 81
_journal_year 1982
_journal_page_first 253
_journal_page_last 259
_publ_Section_title
;
 Crystal structure of the metastable $β$-phase of toluene
;

_aflow_title '$\beta$-Toluene Structure'
_aflow_proto 'A7B8_oP120_60_7d_8d'
_aflow_params 'a,b/a,c/a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12},x_{13},y_{13},z_{13},x_{14},y_{14},z_{14},x_{15},y_{15},z_{15}'
_aflow_params_values '13.85,0.824548736462,0.53357400722,0.382,0.3932,0.5783,0.2764,0.38,0.5411,0.2264,0.4631,0.4411,0.1289,0.4507,0.4069,0.0794,0.3554,0.4717,0.1276,0.2723,0.571,0.2251,0.2844,0.6054,0.2616,0.5329,0.393,0.094,0.5116,0.3344,0.0088,0.3466,0.4468,0.0917,0.2026,0.6185,0.2593,0.2232,0.6779,0.3972,0.4784,0.595,0.4192,0.3624,0.4724,0.4002,0.3492,0.6895'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oP120'

_symmetry_space_group_name_H-M "P 21/b 2/c 21/n"
_symmetry_Int_Tables_number 60
 
_cell_length_a    13.85000
_cell_length_b    11.42000
_cell_length_c    7.39000
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y,-z+1/2
4 -x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x+1/2,y+1/2,z
7 x,-y,z+1/2
8 x+1/2,y+1/2,-z+1/2
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C1 C   8 d 0.38200  0.39320  0.57830  1.00000
C2 C   8 d 0.27640  0.38000  0.54110  1.00000
C3 C   8 d 0.22640  0.46310  0.44110  1.00000
C4 C   8 d 0.12890  0.45070  0.40690  1.00000
C5 C   8 d 0.07940  0.35540  0.47170  1.00000
C6 C   8 d 0.12760  0.27230  0.57100  1.00000
C7 C   8 d 0.22510  0.28440  0.60540  1.00000
H1 H   8 d 0.26160  0.53290  0.39300  1.00000
H2 H   8 d 0.09400  0.51160  0.33440  1.00000
H3 H   8 d 0.00880  0.34660  0.44680  1.00000
H4 H   8 d 0.09170  0.20260  0.61850  1.00000
H5 H   8 d 0.25930  0.22320  0.67790  1.00000
H6 H   8 d 0.39720  0.47840  0.59500  1.00000
H7 H   8 d 0.41920  0.36240  0.47240  1.00000
H8 H   8 d 0.40020  0.34920  0.68950  1.00000
