#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/46/4124626.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_4124626
loop_
_publ_author_name
'Bredig, M.A.'
_publ_section_title
;
 The crystal structure of calcium cyanamide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1730
_journal_page_last               1731
_journal_volume                  64
_journal_year                    1942
_chemical_formula_sum            'C Ca N2'
_chemical_name_systematic        'Ca (N C N)'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                39.92
_cell_angle_beta                 39.92
_cell_angle_gamma                39.92
_cell_formula_units_Z            1
_cell_length_a                   5.4
_cell_length_b                   5.4
_cell_length_c                   5.4
_cell_volume                     58.417
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Bredig_JACSAT_1942_1502.cif
_cod_data_source_block           C1Ca1N2
_cod_original_cell_volume        58.4171
_cod_original_sg_symbol_Hall     '-R 3 2" (-y+z,x+z,-x+y+z)'
_cod_original_formula_sum        'C1 Ca1 N2'
_cod_database_code               4124626
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-y,-x,-z
-z,-y,-x
-x,-z,-y
-x,-y,-z
-z,-x,-y
-y,-z,-x
y,x,z
z,y,x
x,z,y
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
N1 N-3 0.422 0.422 0.422 1 0.0
Ca1 Ca+2 0 0 0 1 0.0
C1 C+4 0.5 0.5 0.5 1 0.0
