#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004965.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_9004965
loop_
_publ_author_name
'Sokolova, E.'
'Hawthorne, F. C.'
'Khomyakov, A. P.'
_publ_section_title
;
 Refinement of the crystal structure and revision of the
 chemical formula of olgite: (Ba,Sr) (Na,Sr,REE)2 Na [PO4]2
 Sample: I
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1521
_journal_page_last               1526
_journal_paper_doi               10.2113/gscanmin.43.5.1521
_journal_volume                  43
_journal_year                    2005
_chemical_compound_source
'Lovozero alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum
'Ba0.76 Ca0.04 Ce0.02 K0.04 La0.1 Mn0.03 Na2.12 O8 P2 Sr0.88'
_chemical_name_mineral           Olgite
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.5606
_cell_length_b                   5.5606
_cell_length_c                   7.0450
_cell_volume                     188.649
_database_code_amcsd             0006063
_exptl_crystal_density_diffrn    3.888
_cod_original_formula_sum
'Ba.76 Sr.88 K.04 Na2.12 La.1 Ca.04 Ce.02 Mn.03 P2 O8'
_cod_database_code               9004965
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-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
BaM1 0.00000 0.00000 0.50000 0.76000 0.03620 Ba 0
SrM1 0.00000 0.00000 0.50000 0.20000 0.03620 Sr 0
KM1 0.00000 0.00000 0.50000 0.04000 0.03620 K 0
NaM2 0.33333 0.66667 0.16340 0.57500 0.02100 Na 0
SrM2 0.33333 0.66667 0.16340 0.34000 0.02100 Sr 0
LaM2 0.33333 0.66667 0.16340 0.05000 0.02100 La 0
CaM2 0.33333 0.66667 0.16340 0.02000 0.02100 Ca 0
CeM2 0.33333 0.66667 0.16340 0.01000 0.02100 Ce 0
NaM3 0.00000 0.00000 0.00000 0.97000 0.01450 Na 0
MnM3 0.00000 0.00000 0.00000 0.03000 0.01450 Mn 0
P 0.66667 0.33333 0.28180 1.00000 0.01310 P 0
O1 0.37030 0.18515 0.20390 1.00000 0.03920 O 0
O2 0.66667 0.33333 0.49690 1.00000 0.03450 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
;
2023-05-23T09:20:03+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 0006063
