# 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 (100~GPa) Structure'
_aflow_proto 'AB3_oP16_19_a_3a'
_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}'
_aflow_params_values '5.668,0.758997882851,0.528757939308,0.584,0.123,0.027,0.31,0.159,0.417,0.257,0.073,0.603,0.983,0.124,0.227'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oP16'

_symmetry_space_group_name_H-M "P 21 21 21"
_symmetry_Int_Tables_number 19
 
_cell_length_a    5.66800
_cell_length_b    4.30200
_cell_length_c    2.99700
_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+1/2,-z+1/2
4 -x+1/2,-y,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 0.58400  0.12300 0.02700  1.00000
H1  H    4 a 0.31000  0.15900 0.41700  1.00000
H2  H    4 a 0.25700  0.07300 0.60300  1.00000
H3  H    4 a 0.98300  0.12400 0.22700  1.00000
