#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017044.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_9017044
loop_
_publ_author_name
'Rao, C.'
'Wang, R.'
'Hatert, F.'
'Gu, X.'
'Ottolini, L.'
'Hu, H.'
'Dong, C.'
'Bo, F. D.'
'Baijot, M.'
_publ_section_title
;
 Strontiohurlbutite, SrBe2(PO4)2, a new mineral from Nanping No. 31 pegmatite,
 Fujian Province, Southeastern China
;
_journal_name_full               'American Mineralogist'
_journal_page_first              494
_journal_page_last               499
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source
'Nanping No. 31 pegmatite, Fujian Province, Southeastern China'
_chemical_formula_sum            'Ba0.01 Be2 Ca0.05 O8 P2 Sr0.87'
_chemical_name_mineral           Strontiohurlbutite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.18
_cell_angle_gamma                90
_cell_length_a                   7.997
_cell_length_b                   8.979
_cell_length_c                   8.420
_cell_formula_units_Z            4
_cell_volume                     604.596
_database_code_amcsd             0020033
_exptl_crystal_density_diffrn    3.159
_cod_data_source_file            inputs/fixed/downloads/05/05675.cif
_cod_data_source_block           05675
_cod_original_formula_sum        'Sr.87 Ca.05 Ba.01 Be2 P2 O8'
_cod_database_code               9017044
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
Sr 0.25553 0.91255 0.10887 0.87000 0.00867
Ca 0.25553 0.91255 0.10887 0.05000 0.00867
Ba 0.25553 0.91255 0.10887 0.01000 0.00867
Be1 0.42880 0.91930 -0.27340 1.00000 0.00800
Be2 -0.07390 0.69310 -0.06330 1.00000 0.00840
P1 0.56332 0.69579 -0.06627 1.00000 0.00567
P2 0.06219 0.58553 0.23174 1.00000 0.00586
O1 0.43694 0.68179 0.07032 1.00000 0.00900
O2 0.24044 0.90691 -0.19911 1.00000 0.01020
O3 0.54896 0.85798 -0.12766 1.00000 0.00830
O4 0.73828 0.66255 -0.00846 1.00000 0.01040
O5 0.49060 0.08846 -0.30027 1.00000 0.00950
O6 -0.00630 0.92727 0.30616 1.00000 0.00960
O7 0.05641 0.68755 0.08705 1.00000 0.00850
O8 -0.05553 0.86224 -0.13523 1.00000 0.00800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020033
