#------------------------------------------------------------------------------
#$Date: 2018-01-13 03:00:55 +0200 (Sat, 13 Jan 2018) $
#$Revision: 205139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010962.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_1010962
loop_
_publ_author_name
'Wyckoff, R W G'
_publ_section_title
;
The Crystal Structures of some Carbonates of the Calcite Group
;
_journal_coden_ASTM              AJSC4K
_journal_name_full               'American Journal of Science, Serie 4(-1920)'
_journal_page_first              317
_journal_page_last               360
_journal_volume                  50
_journal_year                    1920
_chemical_compound_source        'from Iceland'
_chemical_formula_structural     'Ca C O3'
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Calcite
_chemical_name_systematic        'Calcium carbonate'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c RS'
_cell_angle_alpha                46.1
_cell_angle_beta                 46.1
_cell_angle_gamma                46.1
_cell_formula_units_Z            2
_cell_length_a                   6.36
_cell_length_b                   6.36
_cell_length_c                   6.36
_cell_volume                     121.9
_exptl_crystal_density_meas      2.73
_cod_original_formula_sum        'Ca C O3'
_cod_database_code               1010962
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-y,-x,-z
-x,-z,-y
-z,-y,-x
1/2-x,1/2-y,1/2-z
1/2-y,1/2-z,1/2-x
1/2-z,1/2-x,1/2-y
1/2+y,1/2+x,1/2+z
1/2+x,1/2+z,1/2+y
1/2+z,1/2+y,1/2+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 b 0.25 0.25 0.25 1. 0 d
C1 C4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 6 e 0.25(1) -0.25 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
C4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9708
