# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'alpha-Sm3Ge5'
_chemical_formula_sum 'Ge5 Sm3'

loop_
_publ_author_name
 'P. H. Tobash'
 'D. Lins'
 'S. Bobev'
 'N. Hur'
 'J. D. Thompson'
 'J. L. Sarrao'
_journal_name_full_name
;
 Inorganic Chemistry
;
_journal_volume 45
_journal_year 2006
_journal_page_first 7286
_journal_page_last 7294
_publ_Section_title
;
 Vacancy ordering in SmGe$_{2-x}$ and GdGe$_{2-x}$ ($x$ = 0.33): Structure and properties of two Sm$_{3}$Ge$_{5}$ polymorphs and of Gd$_{3}$Ge$_{5}$
;

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

_aflow_title '$\alpha$-Sm$_{3}$Ge$_{5}$ (High-temperature) Structure'
_aflow_proto 'A5B3_hP16_190_bdh_g'
_aflow_params 'a,c/a,x_{3},x_{4},y_{4}'
_aflow_params_values '6.9236970109,1.22634969237,0.3313,0.0628,0.6682'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hP16'

_cell_length_a    6.9236970109
_cell_length_b    6.9236970109
_cell_length_c    8.4908736994
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P -6 2 c"
_symmetry_Int_Tables_number 190
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x-y,-y,-z
5 y,x,-z
6 -x,-x+y,-z
7 -x+y,-x,-z+1/2
8 x,y,-z+1/2
9 -y,x-y,-z+1/2
10 -x,-x+y,z+1/2
11 x-y,-y,z+1/2
12 y,x,z+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
Ge1 Ge   2 b 0.00000 0.00000 0.25000 1.00000
Ge2 Ge   2 d 0.66667 0.33333 0.25000 1.00000
Sm1 Sm   6 g 0.33130 0.00000 0.00000 1.00000
Ge3 Ge   6 h 0.06280 0.66820 0.25000 1.00000
