#------------------------------------------------------------------------------
#$Date: 2023-05-28 15:36:49 +0200 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/13/9001381.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_9001381
loop_
_publ_author_name
'Hawthorne, F. C.'
'Kimata, M.'
'Cerny, P.'
'Ball, N. A.'
'Rossman, G. R.'
'Grice, J. D.'
_publ_section_title
;
 The crystal chemistry of the milarite-group minerals
 sample #25 from Guanajuato
 Note: U(1,2) of WatB/NaB changed to match symmetry constraints
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1836
_journal_page_last               1856
_journal_volume                  76
_journal_year                    1991
_chemical_formula_sum
'Al0.81 Be2.19 Ca2 H3.52 K Na0.188 O30.668 Si12'
_chemical_name_mineral           Milarite
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.410
_cell_length_b                   10.410
_cell_length_c                   13.845
_cell_volume                     1299.347
_database_code_amcsd             0001415
_exptl_crystal_density_diffrn    2.547
_cod_original_formula_sum
'Ca2 Na.188 O30.668 K Si12 (Al.81 Be2.19) H3.52'
_cod_database_code               9001381
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,-z
x-y,x,z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,-z
-x,-y,z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,-z
y,-x+y,z
-x+y,y,1/2+z
x-y,-y,1/2-z
-x,-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
NaB 0.06850 0.06850 0.06950 0.03425 0.00000 0.00000
WatB 0.06850 0.06850 0.06950 0.03425 0.00000 0.00000
KC 0.02060 0.02060 0.02040 0.01030 0.00000 0.00000
Si1 0.01000 0.01170 0.00670 0.00530 -0.00050 -0.00080
Al2 0.01100 0.01010 0.00740 0.00550 0.00000 0.00000
Be2 0.01100 0.01010 0.00740 0.00550 0.00000 0.00000
O1 0.02900 0.02220 0.00710 0.01280 0.00000 0.00000
O2 0.01780 0.02440 0.01600 0.01460 -0.00170 -0.00290
O3 0.01450 0.01380 0.01040 0.00740 -0.00030 -0.00280
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
CaA 0.33333 0.66667 0.24370 0.50000 0.01890 Ca 0
NaB 0.33333 0.66667 0.04040 0.04700 ? Na 0
WatB 0.33333 0.66667 0.04040 0.16700 ? O 2
KC 0.00000 0.00000 0.25000 1.00000 ? K 0
Si1 0.08239 0.33642 0.11217 1.00000 ? Si 0
Al2 0.00000 0.50000 0.25000 0.27000 ? Al 0
Be2 0.00000 0.50000 0.25000 0.73000 ? Be 0
O1 0.09540 0.38350 0.00000 1.00000 ? O 0
O2 0.19570 0.27610 0.13420 1.00000 ? O 0
O3 0.11600 0.47300 0.18040 1.00000 ? O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:19:03+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001415
