#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101231.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_8101231
loop_
_publ_author_name
'Gesing, Thorsten M.'
'Uecker, Reinhard'
'Buhl, J.-C.'
_publ_section_title
;
Crystal structure of strontium praseodum gallium oxide, SrPrGaO₄
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              14
_journal_page_last               14
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         SrPrGaO4
_chemical_formula_structural     'Sr Pr Ga O'
_chemical_formula_sum            'Ga O4 Pr Sr'
_chemical_formula_weight         362.25
_chemical_name_common            'Strontium Praseodym Gallate'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8220(10)
_cell_length_b                   3.8220(10)
_cell_length_c                   12.622(2)
_cell_measurement_temperature    293(2)
_cell_volume                     184.38(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.525
_refine_ls_R_factor_obs          0.0284
_refine_ls_wR_factor_obs         0.0821
_cod_database_code               8101231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+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_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pr1 Pr 0.0000 0.0000 0.35793(9) 0.0058(8) Uani 0.50 d SP .
Sr1 Sr 0.0000 0.0000 0.35793(9) 0.0058(8) Uani 0.50 d SP .
Ga1 Ga 0.0000 0.0000 0.0000 0.0060(9) Uani 1 d S .
O1 O 0.0000 0.5000 0.0000 0.008(3) Uani 1 d S .
O2 O 0.0000 0.0000 0.1682(15) 0.017(4) Uani 1 d S .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O2 2.40(2) . ?
Pr1 O1 2.6206(9) 11 ?
Pr1 O1 2.6206(9) 9_545 ?
Pr1 O1 2.6206(9) 11_545 ?
Pr1 O1 2.6206(9) 9_445 ?
Pr1 O2 2.723(2) 25_445 ?
Pr1 O2 2.723(2) 25 ?
Pr1 O2 2.723(2) 25_455 ?
Pr1 O2 2.723(2) 25_545 ?
Pr1 Ga1 3.2433(9) 9 ?
Pr1 Ga1 3.2433(9) 9_445 ?
Pr1 Ga1 3.2433(9) 9_455 ?
Sr1 O2 2.40(2) . ?
Sr1 O1 2.6206(9) 11 ?
Sr1 O1 2.6206(9) 9_545 ?
Sr1 O1 2.6206(9) 11_545 ?
Sr1 O1 2.6206(9) 9_445 ?
Sr1 O2 2.723(2) 25_445 ?
Sr1 O2 2.723(2) 25 ?
Sr1 O2 2.723(2) 25_455 ?
Sr1 O2 2.723(2) 25_545 ?
Sr1 Ga1 3.2433(9) 9 ?
Sr1 Ga1 3.2433(9) 9_445 ?
Sr1 Ga1 3.2433(9) 9_455 ?
Ga1 O1 1.9110(5) 3_655 ?
Ga1 O1 1.9110(5) . ?
Ga1 O1 1.9110(5) 3 ?
Ga1 O1 1.9110(5) 1_545 ?
Ga1 O2 2.12(2) . ?
Ga1 O2 2.12(2) 17 ?
Ga1 Sr1 3.2433(9) 25 ?
Ga1 Pr1 3.2433(9) 25 ?
Ga1 Pr1 3.2433(9) 9_444 ?
Ga1 Sr1 3.2433(9) 9_444 ?
Ga1 Pr1 3.2433(9) 25_445 ?
Ga1 Sr1 3.2433(9) 25_445 ?
O1 Ga1 1.9110(5) 1_565 ?
O1 Sr1 2.6206(9) 25 ?
O1 Pr1 2.6206(9) 25 ?
O1 Pr1 2.6206(9) 9_454 ?
O1 Sr1 2.6206(9) 9_454 ?
O1 Pr1 2.6206(9) 25_455 ?
O1 Sr1 2.6206(9) 25_455 ?
O1 Sr1 2.6206(9) 9_554 ?
O1 Pr1 2.6206(9) 9_554 ?
O2 Sr1 2.723(2) 25_445 ?
O2 Pr1 2.723(2) 25_445 ?
O2 Sr1 2.723(2) 25 ?
O2 Pr1 2.723(2) 25 ?
O2 Pr1 2.723(2) 25_455 ?
O2 Pr1 2.723(2) 25_545 ?
O2 Sr1 2.723(2) 25_545 ?
O2 Sr1 2.723(2) 25_455 ?
