# CIF file
 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral '(La,Ba)CuO4'
_chemical_formula_sum 'La2 Cu O4'
 
loop_
_publ_author_name
 'J. D. Jorgensen'
 'H.-B. Sch\"{u}ttler'
 'D. G. Hinks'
 'D. W. Capone, II'
 'K. Zhang'
 'M. B. Brodsky'
_journal_name_full
;
Physical Review Letters
;
_journal_volume 58
_journal_year 1987
_journal_page_first 1024
_journal_page_last 1029
_publ_Section_title
;
 Lattice instability and high-$T_c$ superconductivity in La$_{2-x}$Ba$_x$CuO$_4$
;

# Found in  shaked94:hightcstruct

_aflow_proto 'AB2C4_tI14_139_a_e_ce' 
_aflow_params 'a,c/a,z3,z4' 
_aflow_params_values '3.7817,3.50337149959,0.36075,0.1824' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'tI14' 

_symmetry_space_group_name_Hall "-I 4 2"
_symmetry_space_group_name_H-M "I 4/m m m"
_symmetry_Int_Tables_number 139

_cell_length_a    3.78170
_cell_length_b    3.78170
_cell_length_c    13.24870
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z
4 -x,-y,z
5 -y,-x,-z
6 -y,x,z
7 y,-x,z
8 y,x,-z
9 -x,-y,-z
10 -x,y,z
11 x,-y,z
12 x,y,-z
13 y,x,z
14 y,-x,-z
15 -y,x,-z
16 -y,-x,z
17 x+1/2,y+1/2,z+1/2
18 x+1/2,-y+1/2,-z+1/2
19 -x+1/2,y+1/2,-z+1/2
20 -x+1/2,-y+1/2,z+1/2
21 -y+1/2,-x+1/2,-z+1/2
22 -y+1/2,x+1/2,z+1/2
23 y+1/2,-x+1/2,z+1/2
24 y+1/2,x+1/2,-z+1/2
25 -x+1/2,-y+1/2,-z+1/2
26 -x+1/2,y+1/2,z+1/2
27 x+1/2,-y+1/2,z+1/2
28 x+1/2,y+1/2,-z+1/2
29 y+1/2,x+1/2,z+1/2
30 y+1/2,-x+1/2,-z+1/2
31 -y+1/2,x+1/2,-z+1/2
32 -y+1/2,-x+1/2,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
Cu1 Cu   2 a 0.00000 0.00000 0.00000 1.00000
O1  O    4 c 0.00000 0.50000 0.00000 1.00000
La1 La   4 e 0.00000 0.00000 0.36075 1.00000
O2  O    4 e 0.00000 0.00000 0.18240 1.00000
