# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Pb (Zr_0.50 Ti_0.48) O_3'
_chemical_formula_sum 'Pb Zr O3'
 
loop_
_publ_author_name
 'B. Noheda'
 'J. A. Gonzalo'
 'L. E. Cross'
 'R. Guo'
 'S.-E. Park'
 'D. E. Cox'
 'G. Shirane'
_journal_name_full
;
Physical Review B
;
_journal_volume 61
_journal_year 2000
_journal_page_first 8687
_journal_page_last 8695
_publ_Section_title
;
 Tetragonal-to-monoclinic phase transition in a ferroelectric perovskite: The structure of PbZr$_{0.52}$Ti$_{0.48}$O$_3$
;

_aflow_proto 'A3BC_mC10_8_ab_a_a' 
_aflow_params 'a,b/a,c/a,\beta,x1,z1,x2,z2,x3,z3,x4,y4,z4' 
_aflow_params_values '5.72204,0.9978207073,0.722908263486,90.498,0.5515,-0.0994,0.0,0.0,0.523,0.4492,0.288,0.2434,0.3729' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'mC10' 

_symmetry_space_group_name_Hall "C -2y"
_symmetry_space_group_name_H-M "C 1 m 1"
_symmetry_Int_Tables_number 8

_cell_length_a    5.72204
_cell_length_b    5.70957
_cell_length_c    4.13651
_cell_angle_alpha 90.00000
_cell_angle_beta  90.49800
_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+1/2,y+1/2,z
4 x+1/2,-y+1/2,z
 
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
O1  O    2 a 0.55150 0.00000 -0.09940 1.00000
Pb1 Pb   2 a 0.00000 0.00000 0.00000  1.00000
Zr1 Zr   2 a 0.52300 0.00000 0.44920  1.00000
O2  O    4 b 0.28800 0.24340 0.37290  1.00000
