data_global
_chemical_name_mineral 'Rengeite'
loop_
_publ_author_name
'Miyawaki R'
'Matsubara S'
'Miyajima H'
_journal_name_full 'Journal of Mineralogical and Petrological Sciences'
_journal_volume 97 
_journal_year 2002
_journal_page_first 7
_journal_page_last 12
_publ_section_title
;
 The crystal structure of rengeite, Sr4ZrTi4(Si2O7)2O8
 Sample: C2/m refinement
;
_database_code_amcsd 0013129
_chemical_compound_source 'Itoigawa, Niigata Prefecture, Japan'
_chemical_formula_sum '(Sr3.846 Ce.154) Zr Ti3.68 Al.1 Fe.22 Si4 O22'
_cell_length_a 13.9830
_cell_length_b 5.6722
_cell_length_c 11.9960
_cell_angle_alpha 90
_cell_angle_beta 114.215
_cell_angle_gamma 90
_cell_volume 867.739
_exptl_crystal_density_diffrn      4.230
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-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
Sr1   0.76861   0.00000   0.73673   0.94600   0.00919
Ce1   0.76861   0.00000   0.73673   0.05400   0.00919
Sr2   0.54661   0.50000   0.74203   0.97700   0.00967
Ce2   0.54661   0.50000   0.74203   0.02300   0.00967
Zr3   0.00000   0.50000   0.50000   1.00000   0.00604
Ti4   0.50000   0.74200   0.00000   0.95000   0.00800
Al4   0.50000   0.74200   0.00000   0.05000   0.00800
Ti5   0.27341   0.00000   0.00144   0.89000   0.00790
Fe5   0.27341   0.00000   0.00144   0.11000   0.00790
Si1   0.40778   0.00000   0.73618   1.00000   0.00710
Si2   0.83743   0.00000   0.45121   1.00000   0.00690
O1   0.06550   0.26350   0.17930   1.00000   0.00890
O2   0.20950   0.24990   0.88270   1.00000   0.00850
O3   0.38860   0.73440   0.41430   1.00000   0.01090
O4   0.09230   0.00000   0.99740   1.00000   0.00930
O5   0.40590   0.00000   0.00240   1.00000   0.00780
O6   0.47700   0.00000   0.65760   1.00000   0.01220
O7   0.28350   0.00000   0.65340   1.00000   0.01350
O8   0.14740   0.00000   0.41190   1.00000   0.01080
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
Sr1 0.00780 0.01010 0.00990 0.00000 0.03830 0.00000
Ce1 0.00780 0.01010 0.00990 0.00000 0.03830 0.00000
Sr2 0.00770 0.01200 0.00950 0.00000 0.03660 0.00000
Ce2 0.00770 0.01200 0.00950 0.00000 0.03660 0.00000
Zr3 0.00580 0.00550 0.00730 0.00000 0.00300 0.00000
Ti4 0.00950 0.00780 0.00600 0.00000 0.00240 0.00000
Al4 0.00950 0.00780 0.00600 0.00000 0.00240 0.00000
Ti5 0.00840 0.00680 0.00870 0.00000 0.00360 0.00000
Fe5 0.00840 0.00680 0.00870 0.00000 0.00360 0.00000
Si1 0.00610 0.00720 0.00860 0.00000 0.00360 0.00000
Si2 0.00560 0.00530 0.00910 0.00000 0.00230 0.00000
O1 0.01190 0.00680 0.00630 -0.00110 0.00190 0.00040
O2 0.01040 0.00800 0.00610 -0.00150 0.00250 -0.00170
O3 0.01120 0.00890 0.01200 -0.00450 0.00420 0.00000
O4 0.01040 0.00600 0.01190 0.00000 0.00500 0.00000
O5 0.00800 0.00680 0.01020 0.00000 0.00530 0.00000
O6 0.01060 0.01700 0.01190 0.00000 0.00760 0.00000
O7 0.00570 0.01500 0.01500 0.00000 -0.00040 0.00000
O8 0.01220 0.01180 0.00800 0.00000 0.00370 0.00000