#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118243.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_4118243
loop_
_publ_author_name
'Xiaofeng Liu'
'Satoru Matsuishi'
'Satoru Fujitsu'
'Toru Ishigaki'
'Takashi Kamiyama'
'Hideo Hosono'
_publ_contact_author_email       xfliu@yahoo.cn
_publ_contact_author_name        'Xiaofeng Liu'
_publ_section_title
;
 Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal
 Structure, Chemical Bonding, and Magnetism Induced by Mn Doping
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11687
_journal_page_last               11694
_journal_paper_doi               10.1021/ja3026104
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Ca D Ge Ni'
_space_group_IT_number           129
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.999502(34)
_cell_length_b                   3.999502
_cell_length_c                   7.75966(17)
_cell_volume                     124.124(3)
_pd_phase_name                   CaNiGeD
_cod_data_source_file            ja3026104_si_004.cif
_cod_data_source_block           added_by_XF
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ca Ni Ge D'
_cod_database_code               4118243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y+1/2, z'
'x+1/2, y+1/2, -z'
'-y+1/2, x, z'
'y+1/2, -x, -z'
'y, -x+1/2, z'
'-y, x+1/2, -z'
'-x, y+1/2, -z'
'x, -y+1/2, z'
'x+1/2, -y, -z'
'-x+1/2, y, z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, z'
'-y, -x, -z'
'y, x, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Ca1 1.0 0.25000 0.25000 0.15473 Uiso 0.042 Ca
Ni1 1.0 0.75000 0.25000 0.50000 Uiso 0.007 Ni
Ge1 1.0 0.25000 0.25000 0.65441 Uiso 0.005 Ge
D1 1.0 0.75000 0.25000 0 Uiso 0.021 D
