# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'MoS2'
_chemical_formula_sum 'Mo S2'

loop_
_publ_author_name
 'K. E. Dungey'
 'M. D. Curtis'
 'J. E. {Penner-Hahn}'
_journal_name_full_name
;
 Chemistry of Materials
;
_journal_volume 10
_journal_year 1998
_journal_page_first 2152
_journal_page_last 2161
_publ_Section_title
;
 Structural characterization and thermal stability of MoS$_{2}$ intercalation compounds
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'MoS$_{2}$ Structure'
_aflow_proto 'AB2_hP12_143_cd_ab2d'
_aflow_params 'a,c/a,z_{1},z_{2},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6}'
_aflow_params_values '6.5003859369,0.944615384626,0.0,0.5,0.25,0.0548,0.2679,0.25,0.33333,0.16667,0.5,0.0,0.5,0.0'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hP12'

_cell_length_a    6.5003859369
_cell_length_b    6.5003859369
_cell_length_c    6.1403645620
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P 3"
_symmetry_Int_Tables_number 143
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
 
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
S1  S    1 a 0.00000 0.00000 0.00000 1.00000
S2  S    1 b 0.33333 0.66667 0.50000 1.00000
Mo1 Mo   1 c 0.66667 0.33333 0.25000 1.00000
Mo2 Mo   3 d 0.05480 0.26790 0.25000 1.00000
S3  S    3 d 0.33333 0.16667 0.50000 1.00000
S4  S    3 d 0.00000 0.50000 0.00000 1.00000
