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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/63/2106394.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106394
loop_
_publ_author_name
'Merrill, L.'
'Bassett, W.A.'
_publ_section_title
;
 Crystal structure of Ca C O3(II), a high-pressure metastable phase
 calcium carbonate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              343
_journal_page_last               349
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'C Ca O3'
_chemical_name_systematic        'Ca (C O3)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.9
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.334
_cell_length_b                   4.948
_cell_length_c                   8.033
_cell_volume                     239.573
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Merrill_ACBCAR_1975_1168.cif
_cod_data_source_block           C1Ca1O3
_cod_original_cell_volume        239.5727
_cod_original_formula_sum        'C1 Ca1 O3'
_cod_database_code               2106394
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
C1 C+4 0.26 0.253 0.504 1 0.0
O1 O-2 0.38 0.156 0.637 1 0.0
O2 O-2 0.134 0.088 0.381 1 0.0
Ca1 Ca+2 0.234 0.738 0.217 1 0.0
O3 O-2 0.221 0.49 0.467 1 0.0
