#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011948.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_9011948
loop_
_publ_author_name
'Donnay, G.'
'Preston, H.'
_publ_section_title
;
 Ewaldite, a new barium calcium carbonate II. Its crystal structure
 Note: unlocated carbonate group
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              201
_journal_page_last               212
_journal_volume                  15
_journal_year                    1971
_chemical_formula_sum
'C Ba Ca0.48 Ce0.2 K0.11 Na0.15 O3 Sr0.03 U0.02'
_chemical_name_mineral           Ewaldite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.284
_cell_length_b                   5.284
_cell_length_c                   12.78
_cell_formula_units_Z            2
_cell_volume                     309.020
_database_code_amcsd             0015637
_exptl_crystal_density_diffrn    2.791
_cod_original_formula_sum        'Ba Ca.48 Ce.2 Na.15 K.11 Sr.03 U.02 C O3'
_cod_database_code               9011948
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,y,z
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
Ba 0.02533 0.02533 0.02090 0.01267 0.00000 0.00000
Ca 0.02558 0.02558 0.03027 0.01279 0.00000 0.00000
Ce 0.02558 0.02558 0.03027 0.01279 0.00000 0.00000
Na 0.02558 0.02558 0.03027 0.01279 0.00000 0.00000
K 0.02558 0.02558 0.03027 0.01279 0.00000 0.00000
Sr 0.02558 0.02558 0.03027 0.01279 0.00000 0.00000
U 0.02558 0.02558 0.03027 0.01279 0.00000 0.00000
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
Ba 0.33333 0.66667 0.00000 1.00000 ?
Ca 0.33333 0.66667 0.30500 0.48000 ?
Ce 0.33333 0.66667 0.30500 0.20000 ?
Na 0.33333 0.66667 0.30500 0.15000 ?
K 0.33333 0.66667 0.30500 0.11000 ?
Sr 0.33333 0.66667 0.30500 0.03000 ?
U 0.33333 0.66667 0.30500 0.02000 ?
C 0.00000 0.00000 0.42200 1.00000 0.02913
O 0.13700 -0.13700 0.42500 1.00000 0.03420
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015637
