#------------------------------------------------------------------------------
#$Date: 2025-11-01 13:29:51 +0100 (Sat 01 de Nov de 2025) $
#$Revision: 303136 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/61/9016115.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9016115
loop_
_publ_author_name
'Tait, K. T.'
'Yang, H.'
'Downs, R. T.'
'Li, C.'
'Pinch, W. W.'
_publ_section_title
;
 The crystal structure of esperite, with a revised chemical formula,
 PbCa2(ZnSiO4)3, isostructural with beryllonite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              699
_journal_page_last               705
_journal_paper_doi               10.2138/am.2010.3415
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Franklin, New Jersey, USA'
_chemical_formula_sum            'Ca2 O12 Pb Si3 Zn3'
_chemical_name_mineral           Esperite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.050
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7889
_cell_length_b                   8.2685
_cell_length_c                   15.2535
_cell_volume                     1108.487
_database_code_amcsd             0005046
_exptl_crystal_density_diffrn    4.553
_cod_original_formula_sum        'Pb Ca2 Zn3 Si3 O12'
_cod_database_code               9016115
loop_
_space_group_symop_operation_xyz
x,y,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
Pb 0.24576 0.05520 0.25083 0.00928
Ca1 0.73827 0.46078 0.07414 0.00779
Ca2 0.76071 0.03835 0.08855 0.00768
Zn1 0.57626 0.33526 0.24338 0.00795
Zn2 0.07422 0.33879 0.09038 0.00789
Zn3 0.09274 0.33936 0.41626 0.00797
Si1 0.91112 0.22833 0.26527 0.00588
Si2 0.43933 0.22969 0.41207 0.00581
Si3 0.39507 0.22585 0.07455 0.00596
O1 0.40950 0.22950 0.18190 0.00940
O2 0.43390 0.73660 0.29470 0.00930
O3 0.26980 0.23030 0.36610 0.00950
O4 0.76840 0.25030 0.19790 0.00870
O5 0.91250 0.24220 0.01700 0.00820
O6 0.56550 0.25410 0.03460 0.00860
O7 0.54640 0.36720 0.36780 0.00970
O8 0.27620 0.36330 0.04170 0.00990
O9 0.91470 0.36440 0.34200 0.00970
O10 0.58890 0.55190 0.18810 0.01150
O11 -0.01720 0.55450 0.10600 0.01020
O12 0.17230 0.55080 0.45320 0.01030
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005046
2 ROD 1000051
3 ROD 1000459
4 ROD 1000475
5 ROD 1000476
6 ROD 1000616
7 ROD 1000617
8 ROD 1000635
