# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'H3Cl'
_chemical_formula_sum 'Cl H3'

loop_
_publ_author_name
 'D. Duan'
 'X. Huang'
 'F. Tian'
 'Y. Liu'
 'Da Li'
 'H. Yu'
 'B. Liu'
 'W. Tian'
 'T. Cui'
_journal_name_full_name
;
 Journal of Physical Chemistry A
;
_journal_volume 119
_journal_year 2015
_journal_page_first 11059
_journal_page_last 11065
_publ_Section_title
;
 Predicted Formation of H$_{3}^{+}$ in Solid Halogen Polyhydrides at High Pressures
;

_aflow_title 'H$_{3}$Cl (50~GPa) Structure'
_aflow_proto 'AB3_mC16_15_e_cf'
_aflow_params 'a,b/a,c/a,\beta,y_{2},x_{3},y_{3},z_{3}'
_aflow_params_values '3.282,2.64137720902,0.970749542962,91.9,0.86,0.577,0.068,0.169'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'mC16'

_symmetry_space_group_name_H-M "C 1 2/c 1"
_symmetry_Int_Tables_number 15
 
_cell_length_a    3.28200
_cell_length_b    8.66900
_cell_length_c    3.18600
_cell_angle_alpha 90.00000
_cell_angle_beta  91.90000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
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
H1  H    4 c 0.25000 0.25000 0.00000 1.00000
Cl1 Cl   4 e 0.00000 0.86000 0.25000 1.00000
H2  H    8 f 0.57700 0.06800 0.16900 1.00000
