#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/01/9000130.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_9000130
loop_
_publ_author_name
'Papike, J. J.'
'Zoltai, T.'
_publ_section_title
;
 The crystal structure of a marialite scapolite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              641
_journal_page_last               655
_journal_volume                  50
_journal_year                    1965
_chemical_formula_sum            'Al3.68 Ca0.76 Cl0.95 K0.08 Na3.16 O24 Si8.4'
_chemical_name_mineral           Marialite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.060
_cell_length_b                   12.060
_cell_length_c                   7.572
_cell_formula_units_Z            2
_cell_volume                     1101.299
_database_code_amcsd             0000134
_exptl_crystal_density_diffrn    2.591
_cod_original_formula_sum        '(Na3.16 Ca.76 K.08) Si8.4 Al3.68 O24 Cl.95'
_cod_database_code               9000130
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+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
Na 0.13400 0.21130 0.00000 0.79000 0.03356
Ca 0.13400 0.21130 0.00000 0.19000 0.03356
K 0.13400 0.21130 0.00000 0.02000 0.03356
Si1 0.33880 0.41040 0.00000 1.00000 0.01039
Si2 0.33740 0.08510 0.20600 0.55000 0.00963
Al2 0.33740 0.08510 0.20600 0.46000 0.00963
O1 0.45870 0.34830 0.00000 1.00000 0.02026
O2 0.30660 0.12060 0.00000 1.00000 0.02710
O3 0.05170 0.35000 0.21480 1.00000 0.01963
O4 0.22930 0.12890 0.32810 1.00000 0.01735
Cl 0.00000 0.00000 0.00000 0.95000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000134
