#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (Thu 25 de Apr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/57/9005788.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_9005788
loop_
_publ_author_name
'Speer, D.'
'Salje, E.'
_publ_section_title
;
 Phase transitions in langbeinites I: Crystal chemistry
 and structures of K-double sulfates of the langbeinite
 type M2++K2(SO4)3, M++=Mg,Ni,Co,Zn,Ca
 Sample: K2Ca2(SO4)3, T = 260 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              17
_journal_page_last               24
_journal_paper_doi               10.1007/BF00307309
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum            'Ca2 K2 O12 S3'
_chemical_name_mineral           Langbeinite
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.4289
_cell_length_b                   10.4289
_cell_length_c                   10.4289
_cell_formula_units_Z            4
_cell_volume                     1134.268
_database_code_amcsd             0007370
_diffrn_ambient_temperature      533.15
_exptl_crystal_density_diffrn    2.615
_cod_original_cell_volume        1134.267
_cod_original_formula_sum        'K2 Ca2 S3 O12'
_cod_database_code               9005788
_amcsd_formula_title             K2Ca2(SO4)3
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 0.81580 0.81580 0.81580
K2 0.05200 0.05200 0.05200
Ca1 0.33010 0.33010 0.33010
Ca2 0.58850 0.58850 0.58850
S1 0.22810 0.37460 0.00950
O1 0.31590 0.28050 0.95840
O2 0.10080 0.32240 0.00880
O3 0.23340 0.48440 0.92730
O4 0.26520 0.41560 0.13520
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007370
