#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/26/2002695.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_2002695
loop_
_publ_author_name
'Luzikova, A V'
'Kharlanov, A L'
'Antipov, E V'
'Mueller-Buschbaum, Hk'
_publ_section_title              'On the crystal structure of La Ca Cu Ga O5'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              326
_journal_page_last               328
_journal_paper_doi               10.1002/zaac.19946200220
_journal_volume                  620
_journal_year                    1994
_chemical_formula_structural     'La Ca Cu Ga O5'
_chemical_formula_sum            'Ca Cu Ga La O5'
_chemical_name_systematic        'Lanthanum calcium copper gallium oxide'
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      46
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8467(9)
_cell_length_b                   5.5077(3)
_cell_length_c                   5.3188(3)
_cell_volume                     464.2
_refine_ls_R_factor_all          0.023
_cod_database_code               2002695
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,y,z
1/2+x,-y,z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
-x,1/2+y,1/2+z
x,1/2-y,1/2+z
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
La1 La3+ 8 c 0.10680(5) 0.0174(5) 0.5 0.5 0 d
Ca1 Ca2+ 8 c 0.10680(5) 0.0174(5) 0.5 0.5 0 d
Cu1 Cu2+ 4 a 0. 0. 0.0018(5) 1. 0 d
Ga1 Ga3+ 4 b 0.25 0.9340(2) 0.9611(4) 1. 0 d
O1 O2- 8 c 0.9913(3) 0.249(3) 0.252(2) 1. 0 d
O2 O2- 8 c 0.1496(4) 0.068(1) 0.033(2) 1. 0 d
O3 O2- 4 b 0.25 0.623(2) 0.109(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La3+ 3.000
Ca2+ 2.000
Cu2+ 2.000
Ga3+ 3.000
O2- -2.000
