#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101616.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_8101616
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
 Crystal structure of Praseodum Gallium Oxide Pr4Ga2O9
;
loop_
_publ_author_name
  'Gesing, Thorsten M.'
  'Uecker, Reinhard'
  'Buhl, J.-Christian'
_chemical_name_common  'Sr2PrGaO5'
_chemical_formula_moiety  'Sr2PrGaO5'
_chemical_formula_structural  'Sr2 Pr Ga O5'
_chemical_formula_sum            'Ga4 O20 Pr4 Sr8'
_[local]_cod_chemical_formula_sum_orig 'Sr8 Pr4 Ga4 O20'
_chemical_formula_weight  465.87
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 4/m c m'
_symmetry_Int_Tables_number  140
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,-y,1/2+z'
  '-x,y,1/2+z'
  '-y,x,z'
  'y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2+z'
  '-x,-y,-z'
  'x,y,-z'
  '-x,y,1/2-z'
  'x,-y,1/2-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,1/2-z'
  'y,x,1/2-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
_cell_length_a  6.84407(19)
_cell_length_b  6.84407(19)
_cell_length_c  11.25338(35)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  527.12(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_diffrn_ambient_temperature  295(2)
_pd_calc_method  "Rietveld Refinement"
_pd_meas_2theta_range_min  20.00
_pd_meas_2theta_range_max  89.98
_pd_meas_2theta_range_inc  0.02
_pd_proc_2theta_range_min  20.00
_pd_proc_2theta_range_max  89.98
_pd_proc_2theta_range_inc  0.02
_pd_meas_number_of_points  3500
_pd_proc_number_of_points  3500
_pd_proc_ls_prof_R_factor  0.0351
_pd_proc_ls_prof_wR_factor  0.0523
_pd_proc_ls_prof_wR_expected  0.0177
_pd_proc_ls_prof_R_factor_on_I  0.0382
_pd_proc_ls_prof_R_factor_on_F  0.0203
_reflns_limit_h_min  0
_reflns_limit_h_max  6
_reflns_limit_k_min  0
_reflns_limit_k_max  4
_reflns_limit_l_min  0
_reflns_limit_l_max  10
_reflns_d_resolution_high  1.0915
_reflns_d_resolution_low  5.6265
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
SR(1) 0.17951(151) 0.67951  0.0  0.5 Uiso 0.006  8 h
PR(1) 0.17951(151) 0.67951  0.0  0.5 Uiso 0.006  8 h
SR(2) 0.0  0.  0.25  1.0 Uiso 0.006  4 a
GA(1) 0.0  0.5  0.25  1.0 Uiso 0.009  4 b
O(1)  0.0  0.0  0.0  1.0 Uiso 0.012  4 c
O(2)  0.14343(820) 0.64343  0.64207(497)  1.0 Uiso 0.012 16 l
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O2 2.34(5) y
Sr1 O2 2.34(5) y
Sr1 O1 2.514(9) y
Sr1 O1 2.514(5) y
Sr1 O2 2.74(3) y
Sr1 O2 2.74(6) y
Sr1 O2 2.74(6) y
Sr1 O2 2.74(3) y
Sr2 O1 2.813(2) y
Sr2 O1 2.813(2) y
Sr2 O2 2.90(5) y
Sr2 O2 2.90(5) y
Sr2 O2 2.90(5) y
Sr2 O2 2.90(5) y
Sr2 O2 2.90(5) y
Sr2 O2 2.90(5) y
Sr2 O2 2.90(5) y
Sr2 O2 2.90(5) y
Ga1 O2 1.85(5) y
Ga1 O2 1.85(5) y
Ga1 O2 1.85(5) y
Ga1 O2 1.85(5) y
_cod_database_code 8101616