#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/24/1532415.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_1532415
loop_
_publ_author_name
'Yartys', V.A.'
'Isnard, O.'
'Riabov, A.B.'
'Aksel'rud, L.G.'
_publ_section_title
;
 Unusual effects on hydrogenation: anomalous expansion and volume
 contraction
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              109
_journal_page_last               113
_journal_volume                  356
_journal_year                    2003
_chemical_formula_sum            'Ce D2.77 Ni3'
_chemical_name_systematic        'Ce Ni3 D2.77'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   4.8748
_cell_length_b                   8.559
_cell_length_c                   21.59
_cell_volume                     900.808
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Yartys_JALCEU_2003_1422.cif
_cod_data_source_block           D2.77Ce1Ni3
_cod_original_cell_volume        900.8085
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,z,x)'
_cod_original_formula_sum        'D2.77 Ce1 Ni3'
_cod_database_code               1532415
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y,-z
-x,-y,-z
x,-y-1/2,z-1/2
x-1/2,y-1/2,-z-1/2
-x-1/2,y,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
D8 D 0.25 0.478 0.1514 0.3 0.0
Ni2 Ni 0.25 0.929 0.3348 1 0.0
Ni6 Ni 0.005 0.8219 0.8392 1 0.0
D3 D 0.25 0.916 0.4962 1 0.0
Ni3 Ni 0.25 0.748 0.2461 1 0.0
Ni7 Ni 0.497 0.1774 0.3532 1 0.0
Ce1 Ce 0.25 0.43 0.2514 1 0.0
D2 D 0.25 0.08 0.112 1 0.0
Ce3 Ce 0.25 0.087 0.9364 1 0.0
Ni5 Ni 0.25 0.938 0.1564 1 0.0
D6 D 0.25 0.771 0.1007 1 0.0
Ce2 Ce 0.25 0.378 0.0575 1 0.0
Ni1 Ni 0.25 0.755 0.5297 1 0.0
D7 D 0.25 0.971 0.418 1 0.0
D4 D 0.25 0.233 0.6498 1 0.0
Ni4 Ni 0.25 0.086 0.2555 1 0.0
D5 D -0.03 0.169 0.0094 1 0.0
D1 D 0.25 0.726 0.8894 1 0.0
