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#$Date: 2024-08-03 10:56:24 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004867.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004867
loop_
_publ_author_name
'Merlino S'
'Pasero M'
'Bellezza M'
'Pushcharovsky D Y'
'Gobetchia E R'
'Zubkova N V'
'Pekov I V'
_publ_section_title
;
 The crystal structure of calcium catapleiite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1037
_journal_page_last               1045
_journal_paper_doi               10.2113/gscanmin.42.4.1037
_journal_volume                  42
_journal_year                    2004
_chemical_formula_sum            'Ca H4 O11 Si3 Zr'
_chemical_name_mineral           Catapleiite
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2n 2b'
_symmetry_space_group_name_H-M   'P b n n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.378
_cell_length_b                   12.779
_cell_length_c                   10.096
_cell_formula_units_Z            4
_cell_volume                     951.886
_cod_original_formula_sum        'Ca Zr Si3 O11 H4'
_cod_database_code               9004867
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2-x,y,1/2-z
-x,1/2+y,z
x,1/2-y,-z
-x,-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
Ca1 0.50000 0.50000 0.00000 0.77600 0.01570
Ca2 0.74850 0.75000 0.00000 0.22400 0.01450
Zr 0.74420 0.25000 0.00000 1.00000 0.00920
Si1 0.45450 0.34670 0.74880 1.00000 0.01190
Si2 0.25000 0.55280 0.75000 1.00000 0.01150
O1 0.42850 0.47460 0.73740 1.00000 0.01790
O2 0.25000 0.29490 0.75000 1.00000 0.02190
O3 0.28030 0.61480 0.88390 1.00000 0.02280
O4 0.56020 0.30300 0.62500 1.00000 0.02920
O5 0.54340 0.32930 0.89040 1.00000 0.02340
O6 0.76300 0.58270 0.91430 1.00000 0.03820
H1 0.88500 0.55500 0.89200 1.00000 0.09000
H2 0.76800 0.58100 0.01300 1.00000 0.04000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005960
2 AMCSD 0005961
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0005960 "Calcium catapleiite"
2 mineral AMCSD 0005961 "Calciocatapleiite"
_database_code_amcsd 0005960
