#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/29/1532952.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_1532952
loop_
_publ_author_name
'Moyer, R.O.jr.'
'Toby, B.H.'
_publ_section_title
;
 Ca2 Ir D5: an order-disorder transition
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              99
_journal_page_last               103
_journal_volume                  363
_journal_year                    2004
_chemical_formula_sum            'Ca2 D5.03 Ir'
_chemical_name_systematic        'Ca2 Ir D5.03'
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0314
_cell_length_b                   5.0314
_cell_length_c                   7.4373
_cell_volume                     188.275
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Moyer_JALCEU_2004_1342.cif
_cod_data_source_block           D5.03Ca2Ir1
_cod_original_cell_volume        188.2752
_cod_original_formula_sum        'D5.03 Ca2 Ir1'
_cod_database_code               1532952
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
y+1/2,x+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
Ca1 Ca 0.5 0 0.25 1 0.0
D2 D 0.2362 0.2362 0 0.988 0.0
Ir1 Ir 0 0 0 1 0.0
D1 D 0 0 0.2427 0.541 0.0
