# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ce5Mo3O16'
_chemical_formula_sum 'Ce5 Mo3 O16'

loop_
_publ_author_name
 'P.-H. Hubert'
_journal_name_full_name
;
 Bulletin de la Soci{\'e}t{\'e} Chimique de France
;
_journal_year 1975
_journal_page_first 475
_journal_page_last 477
_publ_Section_title
;
 Contribution {à} l'{é}tude des molybdites des terres rares: II. Molybdites cubiques $Pn3n$
;

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

_aflow_title 'Ce$_{5}$Mo$_{3}$O$_{16}$ Structure'
_aflow_proto 'A5B3C16_cP96_222_ce_d_fi'
_aflow_params 'a,x_{3},x_{4},x_{5},y_{5},z_{5}'
_aflow_params_values '11.1199004528,0.0,0.125,0.084,0.166,0.625'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'cP96'

_cell_length_a    11.1199004528
_cell_length_b    11.1199004528
_cell_length_c    11.1199004528
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P 4/n -3 2/n (origin choice 2)"
_symmetry_Int_Tables_number 222
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y+1/2,-z+1/2
3 -x+1/2,y,-z+1/2
4 -x+1/2,-y+1/2,z
5 y,z,x
6 y,-z+1/2,-x+1/2
7 -y+1/2,z,-x+1/2
8 -y+1/2,-z+1/2,x
9 z,x,y
10 z,-x+1/2,-y+1/2
11 -z+1/2,x,-y+1/2
12 -z+1/2,-x+1/2,y
13 -y+1/2,-x+1/2,-z+1/2
14 -y+1/2,x,z
15 y,-x+1/2,z
16 y,x,-z+1/2
17 -x+1/2,-z+1/2,-y+1/2
18 -x+1/2,z,y
19 x,-z+1/2,y
20 x,z,-y+1/2
21 -z+1/2,-y+1/2,-x+1/2
22 -z+1/2,y,x
23 z,-y+1/2,x
24 z,y,-x+1/2
25 -x,-y,-z
26 -x,y+1/2,z+1/2
27 x+1/2,-y,z+1/2
28 x+1/2,y+1/2,-z
29 -y,-z,-x
30 -y,z+1/2,x+1/2
31 y+1/2,-z,x+1/2
32 y+1/2,z+1/2,-x
33 -z,-x,-y
34 -z,x+1/2,y+1/2
35 z+1/2,-x,y+1/2
36 z+1/2,x+1/2,-y
37 y+1/2,x+1/2,z+1/2
38 y+1/2,-x,-z
39 -y,x+1/2,-z
40 -y,-x,z+1/2
41 x+1/2,z+1/2,y+1/2
42 x+1/2,-z,-y
43 -x,z+1/2,-y
44 -x,-z,y+1/2
45 z+1/2,y+1/2,x+1/2
46 z+1/2,-y,-x
47 -z,y+1/2,-x
48 -z,-y,x+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
Ce1 Ce   8 c 0.00000 0.00000 0.00000 1.00000
Mo1 Mo  12 d 0.00000 0.75000 0.25000 1.00000
Ce2 Ce  12 e 0.00000 0.25000 0.25000 1.00000
O1  O   16 f 0.12500 0.12500 0.12500 1.00000
O2  O   48 i 0.08400 0.16600 0.62500 1.00000
