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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/14/1511467.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_1511467
loop_
_publ_author_name
'Rohrer, F.E.'
'Nesper, R.'
_publ_section_title
;
 M2 B N2 X (M= Ca, Sr; X= F, Cl): New halogenide compounds with isolated
 (B N2)3- units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              194
_journal_page_last               200
_journal_paper_doi               10.1006/jssc.1997.7624
_journal_volume                  135
_journal_year                    1998
_chemical_formula_sum            'B Ca2 Cl N2'
_chemical_name_systematic        'Ca2 (B N2) Cl'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6576
_cell_length_b                   3.891
_cell_length_c                   8.965
_cell_volume                     406.650
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            boron0-1_96.cif
_cod_data_source_block           B1Ca2Cl1N2
_cod_original_cell_volume        406.6499
_cod_original_formula_sum        'B1 Ca2 Cl1 N2'
_cod_database_code               1511467
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,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
N1 N-3 0.2865 0.25 0.6846 1 0.0
Cl1 Cl-1 0.4388 0.25 0.3474 1 0.0
N2 N-3 0.8776 0.25 0.5434 1 0.0
Ca2 Ca+2 0.6697 0.25 0.4503 1 0.0
B1 B+3 0.3353 0.25 0.8189 1 0.0
Ca1 Ca+2 0.0896 0.25 0.609 1 0.0
