# CIF file

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral ''
_chemical_formula_sum 'P2 I4'

loop_
_publ_author_name
 'Yuen Chu Leung'
 'J\"{u}rg Waser'
_journal_name_full
;
Journal of Physical Chemistry
;
_journal_volume 60
_journal_year 1956
_journal_page_first 539
_journal_page_last 543
_publ_Section_title
;
 The Crystal Structure of Phosphorus Diiodide, P$_2$I$_4$
;

# Found in  Wyckoff, Vol. I, pp. 375

_aflow_proto 'A2B_aP6_2_2i_i'
_aflow_params 'a,b/a,c/a,\alpha,\beta,\gamma,x1,y1,z1,x2,y2,z2,x3,y3,z3'
_aflow_params_values '4.56,1.54824561404,1.62280701754,80.2,106.96667,98.2,0.557,0.73,0.165,0.82,0.803,0.695,0.397,0.639,0.463'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'aP6'

_symmetry_space_group_name_Hall "-P 1"
_symmetry_space_group_name_H-M "P -1"
_symmetry_Int_Tables_number 2

_cell_length_a    4.56000
_cell_length_b    7.06000
_cell_length_c    7.40000
_cell_angle_alpha 80.20000
_cell_angle_beta  106.96667
_cell_angle_gamma 98.20000

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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
I1 I   2 i 0.55700 0.73000 0.16500 1.00000
I2 I   2 i 0.82000 0.80300 0.69500 1.00000
P1 P   2 i 0.39700 0.63900 0.46300 1.00000
