# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'BaSi4O9'
_chemical_formula_sum 'Ba O9 Si4'

loop_
_publ_author_name
 'L. W. Finger'
 'R. M. Hazen'
 'B. A. Fursenko'
_journal_name_full_name
;
 Journal of Physics and Chemistry of Solids
;
_journal_volume 56
_journal_year 1995
_journal_page_first 1389
_journal_page_last 1393
_publ_Section_title
;
 Refinement of the crystal structure of BaSi$_{4}$O$_{9}$ in the benitoite form
;

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

_aflow_title 'BaSi$_{4}$O$_{9}$ ($S3_{2}$) Structure'
_aflow_proto 'AB9C4_hP28_188_e_kl_ak'
_aflow_params 'a,c/a,x_{3},y_{3},x_{4},y_{4},x_{5},y_{5},z_{5}'
_aflow_params_values '6.4953629976,1.43896355826,0.07103,0.48306,0.12023,0.75436,0.22923,0.00127,0.6032'
_aflow_Strukturbericht '$S3_{2}$'
_aflow_Pearson 'hP28'

_cell_length_a    6.4953629976
_cell_length_b    6.4953629976
_cell_length_c    9.3465906512
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P -6 c 2"
_symmetry_Int_Tables_number 188
_aflow_Strukturbericht '$S3_{2}$'
 
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,x-y,-z
5 -x+y,y,-z
6 -y,-x,-z
7 -x+y,-x,-z+1/2
8 x,y,-z+1/2
9 -y,x-y,-z+1/2
10 -x+y,y,z+1/2
11 -y,-x,z+1/2
12 x,x-y,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
Si1 Si   2 a 0.00000 0.00000 0.00000 1.00000
Ba1 Ba   2 e 0.66667 0.33333 0.00000 1.00000
O1  O    6 k 0.07103 0.48306 0.25000 1.00000
Si2 Si   6 k 0.12023 0.75436 0.25000 1.00000
O2  O   12 l 0.22923 0.00127 0.60320 1.00000
