add2019-diffpy-cmi/TiO2_rutile.cif at master · diffpy/add2019-diffpy-cmi · GitHub

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data_9004141
_chemical_name 'Rutile'
loop_
_publ_author_name
'Meagher E P'
'Lager G A'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 17
_journal_year 1979
_journal_page_first 77
_journal_page_last 85
_publ_section_title
;
 Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
 of the crystal structure of rutile and brookite at high temperature
 Sample at 25 degrees C
;
_chemical_formula_sum 'Ti O2'
_cell_length_a 4.593
_cell_length_b 4.593
_cell_length_c 2.959
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 62.422
_symmetry_space_group_name_H-M 'P 42/m n m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,-x,z'
  'y,x,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  'y,x,z'
  '-y,-x,-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2+y,1/2-x,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-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
Ti   0.00000   0.00000   0.00000   0.00532
O   0.30510   0.30510   0.00000   0.00760