# CIF file

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ammonia'
_chemical_formula_sum 'N H3'

loop_
_publ_author_name
 'R. Boese'
 'N. Niederpr\"{u}m' 
 'D. Bl\"{a}ser'
 'Andreas Maulitz'
 'Mikhael Yu. Antipin'
 'Paul R. Mallinson'
_journal_name_full
;
Journal of Physical Chemistry B
;
_journal_volume 101
_journal_year 1997
_journal_page_first 5794
_journal_page_last 5799
_publ_Section_title
;
 Single-Crystal Structure and Electron Density Distribution of Ammonia at 160 K on the Basis of X-ray Diffraction Data
;

_aflow_proto 'A3B_cP16_198_b_a'
_aflow_params 'a,x1,x2,y2,z2'
_aflow_params_values '5.1305,0.2107,0.3689,0.2671,0.1159'
_aflow_Strukturbericht '$D0_{1}$'
_aflow_Pearson 'cP16'

_symmetry_space_group_name_Hall "P 2ac 2ab 3 P2_13"
_symmetry_space_group_name_H-M "P 21 3"
_symmetry_Int_Tables_number 198

_cell_length_a    5.13050
_cell_length_b    5.13050
_cell_length_c    5.13050
_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
5 y,z,x
6 y+1/2,-z+1/2,-x
7 -y,z+1/2,-x+1/2
8 -y+1/2,-z,x+1/2
9 z,x,y
10 z+1/2,-x+1/2,-y
11 -z,x+1/2,-y+1/2
12 -z+1/2,-x,y+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
N1 N   4 a 0.21070 0.21070 0.21070 1.00000
H1 H  12 b 0.36890 0.26710 0.11590 1.00000
