#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$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
_chemical_name_systematic          'Calcium carbonate'
_chemical_name_mineral             'Calcite'
_chemical_compound_source          'from Iceland'
_chemical_formula_structural       'Ca C O3'
_chemical_formula_sum              'Ca C O3'
_publ_section_title
;
The Crystal Structures of some Carbonates of the Calcite Group
;
loop_
_publ_author_name                  'Wyckoff, R W G'
_journal_name_full                 'American Journal of Science, Serie 4(-1920)'
_journal_coden_ASTM                AJSC4K
_journal_volume                    50
_journal_year                      1920
_journal_page_first                317
_journal_page_last                 360
_cell_length_a                     6.36
_cell_length_b                     6.36
_cell_length_c                     6.36
_cell_angle_alpha                  46.1
_cell_angle_beta                   46.1
_cell_angle_gamma                  46.1
_cell_volume                       121.9
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.73
_symmetry_space_group_name_H-M     'R -3 c RS'
_symmetry_space_group_name_Hall     '-P 3* 2n'
_symmetry_Int_Tables_number        167
_symmetry_cell_setting             trigonal
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_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  C4+    4.000
  O2-   -2.000
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
_cod_database_code 1010962