#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/37/8103713.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8103713
loop_
_publ_author_name
'Meyer, H.J.'
_publ_section_title
;
 Struktur und Fehlordnung des Vaterits
;
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 
Kristallchemie (-144,1977)
;
_journal_page_first              183
_journal_page_last               212
_journal_volume                  128
_journal_year                    1969
_chemical_formula_sum            'C Ca O3'
_chemical_name_systematic        'Ca (C O3)'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   7.148
_cell_length_b                   7.148
_cell_length_c                   16.949
_cell_volume                     749.970
_citation_journal_id_ASTM        ZEKGAX
_cod_data_source_file            Meyer_ZEKGAX_1969_1852.cif
_cod_data_source_block           C1Ca1O3
_cod_original_cell_volume        749.9698
_cod_original_formula_sum        'C1 Ca1 O3'
_cod_database_code               8103713
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,z
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
O1 O-2 0.291 0.5255 0.125 0.5 0.0
C1 C+4 0.3134 0.3806 0.125 0.5 0.0
Ca2 Ca+2 0.0135 -0.0135 0 0.857 0.0
Ca1 Ca+2 0 0 0 0.857 0.0
O2 O-2 0.325 0.308 0.0548 1 0.0
