#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004862.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_9004862
loop_
_publ_author_name
'Uvarova, Y. A.'
'Sokolova, E. V.'
'Hawthorne, F. C.'
'Agakhanov, A. A.'
'Pautov, L. A.'
_publ_section_title
;
 The crystal structure of arapovite, U4+(Ca,Na)2(K1-x_x)[Si8O20],x~0.5,
 a new mineral species of the steacyite group from the Dara-i-Pioz moraine,
 Tien-Shan Mountains, Tajikistan
 Locality: Dara-i-Pioz moraine, Tien-Shan Mountains, Tajikistan
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1005
_journal_page_last               1011
_journal_paper_doi               10.2113/gscanmin.42.4.1005
_journal_volume                  42
_journal_year                    2004
_chemical_formula_sum
;Ba0.02 Ca1.34 Ce0.02 Dy0.02 K0.52 Li0.59 Na0.68 Nd0.04 O20 Pr0.01 Si8 Sm0.01
 Th0.26
;
_chemical_name_mineral           Arapovite
_space_group_IT_number           124
_symmetry_space_group_name_Hall  '-P 4 2c'
_symmetry_space_group_name_H-M   'P 4/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5505
_cell_length_b                   7.5505
_cell_length_c                   14.7104
_cell_volume                     838.641
_exptl_crystal_density_diffrn    2.836
_cod_original_formula_sum
'Li.59 Th.26 Ca1.34 Dy.02 Sm.01 Pr.01 Na.68 Nd.04 Ce.02 Ba.02 K.52 Si8 O20'
_cod_database_code               9004862
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,1/2+z
y,x,1/2-z
y,-x,-z
-y,x,z
x,-y,1/2+z
-x,y,1/2-z
x,y,-z
-x,-y,z
y,x,1/2+z
-y,-x,1/2-z
-y,x,-z
y,-x,z
-x,y,1/2+z
x,-y,1/2-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
LiA 0.00000 0.00000 0.25000 0.59000 0.00970 Li 0
ThA 0.00000 0.00000 0.25000 0.26000 0.00970 Th 0
CaA 0.00000 0.00000 0.25000 0.10000 0.00970 Ca 0
DyA 0.00000 0.00000 0.25000 0.02000 0.00970 Dy 0
SmA 0.00000 0.00000 0.25000 0.01000 0.00970 Sm 0
PrA 0.00000 0.00000 0.25000 0.01000 0.00970 Pr 0
CaB 0.00000 0.50000 0.25000 0.62000 0.01410 Ca 0
NaB 0.00000 0.50000 0.25000 0.34000 0.01410 Na 0
NdB 0.00000 0.50000 0.25000 0.02000 0.01410 Nd 0
CeB 0.00000 0.50000 0.25000 0.01000 0.01410 Ce 0
BaB 0.00000 0.50000 0.25000 0.01000 0.01410 Ba 0
KC 0.00000 0.00000 0.00000 0.52000 0.03390 K 0
Si 0.25940 0.33540 0.10846 1.00000 0.01070 Si 0
O1 -0.23620 0.68450 0.00000 1.00000 0.02290 O 0
O2 0.45380 0.25670 0.13610 1.00000 0.01720 O 0
O3 -0.10260 0.25080 0.33570 1.00000 0.01570 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
;
2023-05-23T09:15:20+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
