# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'H3Cl'
_chemical_formula_sum 'Cl H3'

loop_
_publ_author_name
 'Q. Zeng'
 'S. Yu'
 'D. Li'
 'A. R. Oganov'
 'G. Frapper'
_journal_name_full_name
;
 Physical Chemistry Chemical Physics
;
_journal_volume 19
_journal_year 2017
_journal_page_first 8236
_journal_page_last 8242
_publ_Section_title
;
 Emergence of novel hydrogen chlorides under high pressure
;

_aflow_title 'H$_{3}$Cl (400~GPa) Structure'
_aflow_proto 'AB3_mP16_10_mn_3m3n'
_aflow_params 'a,b/a,c/a,\beta,x_{1},z_{1},x_{2},z_{2},x_{3},z_{3},x_{4},z_{4},x_{5},z_{5},x_{6},z_{6},x_{7},z_{7},x_{8},z_{8}'
_aflow_params_values '3.678,0.71098423056,1.23817292007,91.0,0.263,0.339,0.08,0.059,0.795,0.341,0.438,-0.069,0.763,0.161,0.705,0.841,0.58,0.441,0.062,0.431'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'mP16'

_symmetry_space_group_name_H-M "P 1 2/m 1"
_symmetry_Int_Tables_number 10
 
_cell_length_a    3.67800
_cell_length_b    2.61500
_cell_length_c    4.55400
_cell_angle_alpha 90.00000
_cell_angle_beta  91.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,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
Cl1 Cl   2 m 0.26300 0.00000 0.33900  1.00000
H1  H    2 m 0.08000 0.00000 0.05900  1.00000
H2  H    2 m 0.79500 0.00000 0.34100  1.00000
H3  H    2 m 0.43800 0.00000 -0.06900 1.00000
Cl2 Cl   2 n 0.76300 0.50000 0.16100  1.00000
H4  H    2 n 0.70500 0.50000 0.84100  1.00000
H5  H    2 n 0.58000 0.50000 0.44100  1.00000
H6  H    2 n 0.06200 0.50000 0.43100  1.00000
