#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/94/9009412.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_9009412
loop_
_publ_author_name
'Yang, Z.'
'Fleck, M.'
'Pertlik, F.'
'Tillmanns, E.'
'Tao, K.'
_publ_section_title
;The crystal structure of natural gugiaite, Ca2BeSi2O7 Locality: skarn rocks
 in the Gugia alkaline complex, Liaoning Province, China Note, z coordinate of
 Ca is altered to reproduce reported Ca-O bond lengths
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              186
_journal_page_last               192
_journal_volume                  2001
_journal_year                    2001
_chemical_compound_source
'skarn rocks in the Gugia alkaline complex, Liaoning Province, China'
_chemical_formula_sum            'Be Ca2 O7 Si2'
_chemical_name_mineral           Gugiaite
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.4330
_cell_length_b                   7.4330
_cell_length_c                   4.9970
_cell_formula_units_Z            2
_cell_volume                     276.082
_database_code_amcsd             0014911
_exptl_crystal_density_diffrn    3.096
_cod_original_formula_sum        'Ca2 Be Si2 O7'
_cod_database_code               9009412
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
y,-x,-z
1/2-x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,x,-z
1/2+x,1/2-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
Ca 0.01860 0.01860 0.01610 -0.00390 -0.00070 -0.00070
Be 0.00470 0.00470 0.00200 0.00000 0.00000 0.00000
Si 0.01340 0.01340 0.01450 -0.00040 -0.00030 -0.00030
O1 0.01720 0.01720 0.01700 -0.00180 0.00000 0.00000
O2 0.01640 0.01640 0.01580 -0.00060 -0.00010 -0.00010
O3 0.01350 0.02220 0.01640 -0.00260 -0.00040 0.00260
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.16376 0.66376 -0.48894 0.01770
Be 0.00000 0.00000 0.00000 0.00380
Si 0.35325 0.85325 -0.03960 0.01380
O1 0.50000 0.00000 0.83590 0.01720
O2 0.35940 0.85940 0.27860 0.01620
O3 0.33320 0.41440 0.18160 0.01740
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014911
