data_global
_chemical_name_mineral 'Calzirtite'
loop_
_publ_author_name
'Rossell H J'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 38 
_journal_year 1982
_journal_page_first 593
_journal_page_last 595
_publ_section_title
;
 Calzirtite - A fluorite-related superstructure
;
_database_code_amcsd 0019376
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Ti Zr2.5 O8'
_cell_length_a 15.2203
_cell_length_b 15.2203
_cell_length_c 10.1224
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2344.930
_exptl_crystal_density_diffrn      5.031
_symmetry_space_group_name_H-M 'I 41/a c d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/4-y,3/4-x,3/4+z'
  '3/4-y,1/4-x,1/4+z'
  '1/4+y,3/4+x,3/4-z'
  '3/4+y,1/4+x,1/4-z'
  '1/4+y,3/4-x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4-y,3/4+x,1/4+z'
  '3/4-y,1/4+x,3/4+z'
  '1/2+x,-y,z'
  '+x,1/2-y,1/2+z'
  '1/2-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '1/4+y,1/4+x,1/4+z'
  '3/4+y,3/4+x,3/4+z'
  '1/4-y,1/4-x,1/4-z'
  '3/4-y,3/4-x,3/4-z'
  '1/4-y,1/4+x,3/4-z'
  '3/4-y,3/4+x,1/4-z'
  '1/4+y,1/4-x,3/4+z'
  '3/4+y,3/4-x,1/4+z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,+z'
  'x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca   0.33250   0.58250   0.12500   1.00000   0.00443
TiM1   0.01200   0.26200   0.12500   0.07000   0.00443
ZrM1   0.01200   0.26200   0.12500   0.43000   0.00443
TiM1   0.16880   0.41880   0.12500   0.93000   0.00443
ZrM2   0.16880   0.41880   0.12500   0.07000   0.00443
Zr  -0.01780   0.58840   0.11040   1.00000   0.00443
O1   0.07840  -0.00790  -0.04450   1.00000   0.00443
O2   0.06510   0.16940  -0.00440   1.00000   0.00443
O3   0.11140   0.33230   0.00130   1.00000   0.00443
O4   0.25000  -0.03620   0.00000   1.00000   0.00443
O5   0.25000   0.18310   0.00000   1.00000   0.00443