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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/50/1535037.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_1535037
loop_
_publ_author_name
'Somer, M.'
'Carillo-Cabrera, W.'
'Yaren, O.'
'Prots', Yu.M.'
'Reckeweg, O.'
_publ_section_title
;
 Ca2 (B N2) H: The first nitrido-borate hydride - synthesis, crystal
 structure and vibrational spectra
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1068
_journal_page_last               1073
_journal_volume                  630
_journal_year                    2004
_chemical_formula_sum            'B Ca2 H N2'
_chemical_name_systematic        'Ca2 (B N2) H'
_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                   9.2015
_cell_length_b                   3.6676
_cell_length_c                   9.9874
_cell_volume                     337.049
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Somer_ZAACAB_2004_1568.cif
_cod_data_source_block           H1B1Ca2N2
_cod_original_formula_sum        'H1 B1 Ca2 N2'
_cod_database_code               1535037
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
Ca2 Ca+2 0.17686 0.25 0.02365 1 0.0
N1 N-3 0.32117 0.25 0.21756 1 0.0
B1 B+3 0.2345 0.25 0.3234 1 0.0
H1 H-1 0.459 0.25 0.599 1 0.0
N2 N-3 0.1521 0.25 0.43518 1 0.0
Ca1 Ca+2 0.0262 0.25 0.65564 1 0.0
