data_global
_chemical_name_mineral 'Macedonite'
loop_
_publ_author_name
'Glazer A M'
'Mabud S A'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 34 
_journal_year 1978
_journal_page_first 1065
_journal_page_last 1070
_publ_section_title
;
 Powder profile refinement of lead zirconate titanate at several temperatures.
 II. Pure PbTiO3
 Sample: T = 550 C
;
_database_code_amcsd 0009632
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Pb Ti O3'
_cell_length_a 3.97
_cell_length_b 3.97
_cell_length_c 3.97
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 62.571
_exptl_crystal_density_diffrn      8.043
_symmetry_space_group_name_H-M 'P 4/m m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x,-z'
  '-y,x,z'
  'x,-y,z'
  '-x,y,-z'
  'x,y,-z'
  '-x,-y,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,x,-z'
  'y,-x,z'
  '-x,y,z'
  'x,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb   0.00000   0.00000   0.00000   0.03434
Ti   0.50000   0.50000   0.50000   0.00879
O1   0.50000   0.50000   0.00000   0.01962
O2   0.50000   0.00000   0.50000   0.01962
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.03432 0.03432 0.03432 0.00000 0.00000 0.00000
Ti 0.00906 0.00906 0.00906 0.00000 0.00000 0.00000
O1 0.01116 0.01116 0.03789 0.00000 0.00000 0.00000
O2 0.01116 0.03789 0.01116 0.00000 0.00000 0.00000