data_global
_chemical_name_mineral 'Zirconolite'
loop_
_publ_author_name
'Grey I E'
'Mumme W G'
'Ness T J'
'Roth R S'
'Smith K L'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 174 
_journal_year 2003
_journal_page_first 285
_journal_page_last 295
_publ_section_title
;
 Structural relations between weberite and zirconolite polytypes - refinements
 of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7
 Sample: T = 123 K
 Note: polytype Zirconolite-3T
;
_database_code_amcsd 0014037
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca1.538 Th.302 Zr2.6 Ti2.6 Al.96 O14'
_cell_length_a 7.228
_cell_length_b 7.228
_cell_length_c 16.805
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 760.336
_exptl_crystal_density_diffrn      4.870
_symmetry_space_group_name_H-M 'P 31 2 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,x,-z'
  '-y,x-y,1/3+z'
  '-x,-x+y,1/3-z'
  '-x+y,-x,2/3+z'
  'x-y,-y,2/3-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
CaM1   0.83250   0.00000   0.33333   0.84000   0.00710
ThM1   0.83250   0.00000   0.33333   0.04000   0.00710
ZrM1   0.83250   0.00000   0.33333   0.12000   0.00710
CaM2   0.33420   0.00000   0.33333   0.61800   0.00960
ThM2   0.33420   0.00000   0.33333   0.26200   0.00960
ZrM2   0.33420   0.00000   0.33333   0.12000   0.00960
ZrM3   0.16470   0.66330   0.01782   0.96000   0.00710
CaM3   0.16470   0.66330   0.01782   0.04000   0.00710
TiM4   0.32910   0.00000   0.83333   0.44000   0.00630
AlM4   0.32910   0.00000   0.83333   0.44000   0.00630
ZrM4   0.32910   0.00000   0.83333   0.12000   0.00630
TiM5   0.92170   0.05000   0.83190   0.26000   0.01600
ZrM5   0.92170   0.05000   0.83190   0.06000   0.01600
AlM5*   0.91700   0.11000   0.83300   0.18000   0.01600
TiM6   0.49950   0.33230   0.16426   0.82000   0.00850
AlM6   0.49950   0.33230   0.16426   0.08000   0.00850
ZrM6   0.49950   0.33230   0.16426   0.10000   0.00850
O1   0.60000   0.62900   0.14500   1.00000   0.01900
O2   0.00700   0.82800   0.06690   1.00000   0.01200
O3   0.52600   0.30500   0.04690   1.00000   0.00700
O4   0.19200   0.21800   0.14580   1.00000   0.01200
O5   0.52500   0.88900   0.05460   1.00000   0.00900
O6   0.93900   0.30900   0.05480   1.00000   0.00800
O7   0.21100   0.61600   0.13950   1.00000   0.01500