#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/52/75/1527579.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_1527579
loop_
_publ_author_name
'Jacobs, H.'
'Fink, U.'
_publ_section_title
;
 Darstellung und Kristallstruktur von K Ca (N H2)3
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              137
_journal_page_last               145
_journal_volume                  435
_journal_year                    1977
_chemical_formula_sum            'Ca H6 K N3'
_chemical_name_systematic        'K Ca (N H2)3'
_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                 106.7
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.767
_cell_length_b                   11.68
_cell_length_c                   6.624
_cell_volume                     501.469
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Jacobs_ZAACAB_1977_799.cif
_cod_data_source_block           H6Ca1K1N3
_cod_original_cell_volume        501.4694
_cod_original_formula_sum        'H6 Ca1 K1 N3'
_cod_database_code               1527579
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
H2 H+1 0.753 0.172 0.553 1 0.0
H5 H+1 0.453 0.409 0.151 1 0.0
N2 N-3 0.2022 0.0899 0.1734 1 0.0
N1 N-3 0.9225 0.1688 0.568 1 0.0
Ca1 Ca+2 0.1753 0.2597 0.408 1 0.0
H6 H+1 0.587 0.292 0.296 1 0.0
H4 H+1 0.106 0.016 0.217 1 0.0
H1 H+1 0.997 0.078 0.614 1 0.0
N3 N-3 0.4201 0.2252 0.2279 1 0.0
K1 K+1 0.2618 0.591 0.2783 1 0.0
H3 H+1 0.367 0.068 0.264 1 0.0
