# 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 (20~GPa) Structure'
_aflow_proto 'AB3_mC16_9_a_3a'
_aflow_params 'a,b/a,c/a,\beta,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4}'
_aflow_params_values '3.5367,2.67777872028,0.986823875364,93.018,0.50691,0.35551,0.49997,0.28659,0.26502,0.27913,0.57076,0.06256,0.41996,0.42173,0.07037,0.56036'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'mC16'

_symmetry_space_group_name_H-M "C 1 c 1"
_symmetry_Int_Tables_number 9
 
_cell_length_a    3.53670
_cell_length_b    9.47050
_cell_length_c    3.49010
_cell_angle_alpha 90.00000
_cell_angle_beta  93.01800
_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+1/2,y+1/2,z
4 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
Cl1 Cl   4 a 0.50691 0.35551 0.49997 1.00000
H1  H    4 a 0.28659 0.26502 0.27913 1.00000
H2  H    4 a 0.57076 0.06256 0.41996 1.00000
H3  H    4 a 0.42173 0.07037 0.56036 1.00000
