# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'BiAl2S4'
_chemical_formula_sum 'Al2 Bi S4'

loop_
_publ_author_name
 'H. Kalpen'
 'W. H{ö}nle'
 'M. Somer'
 'U. Schwarz'
 'K. Peters'
 'H. G. {von Schnering}'
 'R. Blachnik'
_journal_name_full_name
;
 Zeitschrift fur Anorganische und Allgemeine Chemie
;
_journal_volume 624
_journal_year 1998
_journal_page_first 1137
_journal_page_last 1147
_publ_Section_title
;
 Bismut(II)-chalkogenometallate(III) Bi$_{2}M_{4}X_{8}$, Verbindungen mit Bi$_{2}^{4+}$-Hanteln ($M$ = Al, Ga; $X$ = S, Se)
;

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

_aflow_title 'BiAl$_{2}$S$_{4}$ Structure'
_aflow_proto 'A2BC4_tP28_126_cd_e_k'
_aflow_params 'a,c/a,z_{3},x_{4},y_{4},z_{4}'
_aflow_params_values '7.4920241479,1.58609183128,0.11808,0.0865,0.5924,0.1254'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP28'

_cell_length_a    7.4920241479
_cell_length_b    7.4920241479
_cell_length_c    11.8830383007
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P 4/n 2/n 2/c (origin choice 2)"
_symmetry_Int_Tables_number 126
 
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+1/2,-x+1/2,-z+1/2
6 -y+1/2,x,z
7 y,-x+1/2,z
8 y,x,-z+1/2
9 -x,-y,-z
10 -x,y+1/2,z+1/2
11 x+1/2,-y,z+1/2
12 x+1/2,y+1/2,-z
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
 
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
Al1 Al   4 c 0.25000 0.75000 0.75000 1.00000
Al2 Al   4 d 0.25000 0.75000 0.00000 1.00000
Bi1 Bi   4 e 0.25000 0.25000 0.11808 1.00000
S1  S   16 k 0.08650 0.59240 0.12540 1.00000
