#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/23/2002305.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_2002305
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Schueckel, K'
_publ_section_title
;
Synthese und Aufbau der metastabilen Verbindung Ca Er3 O5.5
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              166
_journal_page_last               170
_journal_paper_doi               10.1002/zaac.19835000519
_journal_volume                  500
_journal_year                    1983
_chemical_formula_structural     'Ca Er3 O5.5'
_chemical_formula_sum            'Ca Er3 O5.5'
_chemical_name_systematic        'Dicalcium hexaerbium oxide'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.32
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.524
_cell_length_b                   3.546
_cell_length_c                   11.754
_cell_volume                     271.7
_refine_ls_R_factor_all          0.09
_cod_database_code               2002305
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Er1 0.023(1) 0. -0.005(1) 0.013(3) 0. 0.017(1)
Ca1 0.023(1) 0. -0.005(1) 0.013(3) 0. 0.017(1)
Er2 0.050(4) 0. 0.014(1) 0.007(3) 0. 0.011
Ca2 0.050(4) 0. 0.014(1) 0.007(3) 0. 0.011
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Er1 Er3+ 4 i 0.6714(3) 0. 0.1227 0.75 0 d
Ca1 Ca2+ 4 i 0.6714(3) 0. 0.1227 0.25 0 d
Er2 Er3+ 4 i 0.3569(3) 0. 0.3859(1) 0.75 0 d
Ca2 Ca2+ 4 i 0.3569(3) 0. 0.3859(1) 0.25 0 d
O1 O2- 4 i 0. 0. 0.428(11) 0.458 0 d
O2 O2- 4 i 0.060(17) 0. 0. 0.458 0 d
O3 O2- 4 i 0.295(11) 0. 0.189(6) 0.917 0 d
O4 O2- 4 i 0.631(11) 0. 0.304(5) 0.917 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Er3+ 3.000
Ca2+ 2.000
O2- -2.000
