# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ce3Si6N11'
_chemical_formula_sum 'Ce3 N11 Si6'

loop_
_publ_author_name
 'M. Woike'
 'W. Jeitschko'
_journal_name_full_name
;
 Inorganic Chemistry
;
_journal_volume 34
_journal_year 1995
_journal_page_first 5105
_journal_page_last 5108
_publ_Section_title
;
 Preparation and Crystal Structure of the Nitridosilicates $Ln_{3}$Si$_{6}$N$_{11}$ ($Ln$ = La, Ce, Pr, Nd, Sm) and $Ln$Si$_{3}$N$_{5}$ ($Ln$ = Ce, Pr, Nd)
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title 'Ce$_{3}$Si$_{6}$N$_{11}$ Structure'
_aflow_proto 'A3B11C6_tP40_100_ac_bc2d_cd'
_aflow_params 'a,c/a,z_{1},z_{2},x_{3},z_{3},x_{4},z_{4},x_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8}'
_aflow_params_values '10.1311200179,0.47843253381,0.0,0.0672,0.18111,0.0154,0.6536,0.6912,0.6174,0.0432,0.5814,0.678,0.6402,0.7288,0.574,0.1742,0.7098,0.5782,0.5334'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP40'

_cell_length_a    10.1311200179
_cell_length_b    10.1311200179
_cell_length_c    4.8470574205
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P 4 b m"
_symmetry_Int_Tables_number 100
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 -x+1/2,y+1/2,z
6 x+1/2,-y+1/2,z
7 y+1/2,x+1/2,z
8 -y+1/2,-x+1/2,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
Ce1 Ce   2 a 0.00000 0.00000 0.00000 1.00000
N1  N    2 b 0.50000 0.00000 0.06720 1.00000
Ce2 Ce   4 c 0.18111 0.68111 0.01540 1.00000
N2  N    4 c 0.65360 0.15360 0.69120 1.00000
Si1 Si   4 c 0.61740 0.11740 0.04320 1.00000
N3  N    8 d 0.58140 0.67800 0.64020 1.00000
N4  N    8 d 0.72880 0.57400 0.17420 1.00000
Si2 Si   8 d 0.70980 0.57820 0.53340 1.00000
