# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'ZrO2'
_chemical_formula_sum 'O2 Zr'

loop_
_publ_author_name
 'G. Teufer'
_journal_name_full_name
;
 Acta Cristallographica
;
_journal_volume 15
_journal_year 1962
_journal_page_first 1187
_journal_page_last 1187
_publ_Section_title
;
 The crystal structure of tetragonal ZrO$_{2}$
;

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

_aflow_title 'ZrO$_{2}$ (High-temperature) Structure'
_aflow_proto 'A2B_tP6_137_d_a'
_aflow_params 'a,c/a,z_{2}'
_aflow_params_values '3.64008007,1.4478021978,0.565'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'tP6'

_cell_length_a    3.6400800700
_cell_length_b    3.6400800700
_cell_length_c    5.2701159255
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P 42/n 21/m 2/c (origin choice 2)"
_symmetry_Int_Tables_number 137
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,-z
3 -x,y+1/2,-z
4 -x+1/2,-y+1/2,z
5 -y,-x,-z+1/2
6 -y+1/2,x,z+1/2
7 y,-x+1/2,z+1/2
8 y+1/2,x+1/2,-z+1/2
9 -x,-y,-z
10 -x+1/2,y,z
11 x,-y+1/2,z
12 x+1/2,y+1/2,-z
13 y,x,z+1/2
14 y+1/2,-x,-z+1/2
15 -y,x+1/2,-z+1/2
16 -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
Zr1 Zr   2 a 0.75000 0.25000 0.75000 1.00000
O1  O    4 d 0.25000 0.25000 0.56500 1.00000
