# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'alpha-CuAlCl4'
_chemical_formula_sum 'Al Cl4 Cu'

loop_
_publ_author_name
 'J. D. Martin'
 'B. R. Leafblad'
 'R. M. Sullivan'
 'P. D. Boyle'
_journal_name_full_name
;
 Inorganic Chemistry
;
_journal_volume 37
_journal_year 1998
_journal_page_first 1341
_journal_page_last 1346
_publ_Section_title
;
 $α$-and $β$-CuAlCl$_{4}$: Framework Construction Using Corner-Shared Tetrahedral Metal-Halide Building Blocks
;

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

_aflow_title '$\alpha$-CuAlCl$_{4}$ Structure'
_aflow_proto 'AB4C_tP12_112_b_n_e'
_aflow_params 'a,c/a,x_{3},y_{3},z_{3}'
_aflow_params_values '5.4410982776,1.85862633019,0.2334,0.2761,0.6295'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP12'

_cell_length_a    5.4410982776
_cell_length_b    5.4410982776
_cell_length_c    10.1129685239
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P -4 2 c"
_symmetry_Int_Tables_number 112
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z+1/2
3 -x,y,-z+1/2
4 -x,-y,z
5 y,x,z+1/2
6 y,-x,-z
7 -y,x,-z
8 -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   2 b 0.50000 0.00000 0.25000 1.00000
Cu1 Cu   2 e 0.00000 0.00000 0.00000 1.00000
Cl1 Cl   8 n 0.23340 0.27610 0.62950 1.00000
