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 = -115 C
;
_database_code_amcsd 0009630
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Pb Ti O3'
_cell_length_a 3.899
_cell_length_b 3.899
_cell_length_c 4.167
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 63.348
_exptl_crystal_density_diffrn      7.945
_symmetry_space_group_name_H-M 'P 4 m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,-x,z'
  '-y,x,z'
  'x,-y,z'
  '-x,-y,z'
  'y,x,z'
  'y,-x,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   0.00959
Ti   0.50000   0.50000   0.54100   0.00461
O1   0.50000   0.50000   0.11480   0.00903
O2   0.50000   0.00000   0.62080   0.01092
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 0.00950 0.00950 0.01026 0.00000 0.00000 0.00000
Ti 0.00114 0.00114 0.00887 0.00000 0.00000 0.00000
O1 0.01051 0.01051 0.01431 0.00000 0.00000 0.00000
O2 0.00849 0.00380 0.01659 0.00000 0.00000 0.00000