#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/08/9000886.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_9000886
loop_
_publ_author_name
'Reeder, R. J.'
'Wenk, H. R.'
_publ_section_title
;
 Structure refinements of some thermally disordered dolomites
 sample DO - 1050
;
_journal_name_full               'American Mineralogist'
_journal_page_first              769
_journal_page_last               776
_journal_volume                  68
_journal_year                    1983
_chemical_formula_sum            'C Ca0.501 Mg0.499 O3'
_chemical_name_mineral           Dolomite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.805
_cell_length_b                   4.805
_cell_length_c                   16.015
_cell_formula_units_Z            6
_cell_volume                     320.217
_database_code_amcsd             0000905
_exptl_crystal_density_diffrn    2.869
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        '(Ca.501 Mg.499) C O3'
_cod_database_code               9000886
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Ca1 0.01421 0.01421 0.01377 0.00711 0.00000 0.00000
Mg1 0.01421 0.01421 0.01377 0.00711 0.00000 0.00000
Ca2 0.01261 0.01261 0.01429 0.00631 0.00000 0.00000
Mg2 0.01262 0.01262 0.01429 0.00631 0.00000 0.00000
C 0.01262 0.01262 0.01325 0.00631 0.00000 0.00000
O 0.01476 0.01914 0.02144 0.00931 -0.00162 -0.00118
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 0.00000 0.00000 0.00000 0.92600
Mg1 0.00000 0.00000 0.00000 0.07400
Ca2 0.00000 0.00000 0.50000 0.07600
Mg2 0.00000 0.00000 0.50000 0.92400
C 0.00000 0.00000 0.24360 1.00000
O 0.24830 -0.03090 0.24475 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000905
