#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101224.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_8101224
loop_
_publ_author_name
'Teneze, Nicolas'
'Mercurio, Danièle'
'Trolliard, Gilles'
'Champarnaud-Mesjard, Jean Claude'
_publ_section_title
;
Reinvestigation of the crystal structure of pentastrontium tetraniobate, 
Sr₅Nb₄O₁₅
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              11
_journal_page_last               12
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Sr5 Nb4 O15'
_chemical_formula_sum            'Nb4 O15 Sr5'
_chemical_formula_weight         1049.74
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.6660(10)
_cell_length_b                   5.6660(10)
_cell_length_c                   22.968(5)
_cell_measurement_temperature    293(2)
_cell_volume                     638.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.460
_exptl_crystal_density_meas      5.48(3)
_refine_ls_R_factor_obs          0.0441
_refine_ls_wR_factor_obs         0.1240
_cod_database_code               8101224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.0000 0.0000 0.2500 0.0140(4) Uani 1 2 a d S . .
Nb2 Nb 0.3333 -0.3333 0.30282(4) 0.0100(4) Uani 1 4 d d S . .
Sr3 Sr 0.3333 -0.3333 0.14223(5) 0.0137(4) Uani 1 4 d d S . .
Nb1 Nb 0.0000 0.0000 0.09077(6) 0.0113(4) Uani 1 4 c d S . .
Sr5 Sr 0.3333 -0.3333 0.46886(5) 0.0141(4) Uani 1 4 d d S . .
O1 O -0.3327(8) -0.2230(8) 0.05573(18) 0.0145(10) Uani 1 12 g d . . .
O2 O 0.6661(8) -0.1252(9) 0.34647(18) 0.0173(10) Uani 1 12 g d . . .
O3 O 0.0000 -0.5360(9) 0.2500 0.0157(14) Uani 1 6 f 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
Sr1 O3 2.629(5) 2_445 ?
Sr1 O3 2.629(5) 3_655 ?
Sr1 O3 2.629(5) 1_565 ?
Sr1 O2 2.766(4) 3_665 ?
Sr1 O2 2.766(4) 4_545 ?
Sr1 O2 2.766(4) 5_455 ?
Sr1 O2 2.766(4) 2_545 ?
Sr1 O2 2.766(4) 6_665 ?
Sr1 O2 2.766(4) 1_455 ?
Sr1 O3 3.037(5) 2 ?
Sr1 O3 3.037(5) . ?
Sr1 O3 3.037(5) 3 ?
Nb2 O2 1.931(4) 2_545 ?
Nb2 O2 1.931(4) . ?
Nb2 O2 1.931(4) 3_655 ?
Nb2 O3 2.0466(8) . ?
Nb2 O3 2.0466(8) 3_655 ?
Nb2 O3 2.0466(8) 2_545 ?
Nb2 Sr1 3.4890(6) 1_545 ?
Nb2 Sr1 3.4890(6) 1_655 ?
Nb2 Sr3 3.5063(8) 4_655 ?
Nb2 Sr3 3.5063(8) 4_545 ?
Nb2 Sr3 3.5063(8) 4_645 ?
Sr3 O1 2.595(4) 3_545 ?
Sr3 O1 2.595(4) 2 ?
Sr3 O1 2.595(4) 1_655 ?
Sr3 O2 2.609(5) 4_545 ?
Sr3 O2 2.609(5) 5 ?
Sr3 O2 2.609(5) 6_655 ?
Sr3 O3 2.9739(11) 3_655 ?
Sr3 O3 2.9739(11) . ?
Sr3 O3 2.9739(11) 2_545 ?
Sr3 O2 3.081(5) 6_665 ?
Sr3 O2 3.081(5) 5_445 ?
Sr3 O2 3.081(5) 4_645 ?
Nb1 O1 1.848(4) . ?
Nb1 O1 1.848(4) 3 ?
Nb1 O1 1.848(4) 2 ?
Nb1 O2 2.195(4) 6_665 ?
Nb1 O2 2.195(4) 5_455 ?
Nb1 O2 2.195(4) 4_545 ?
Nb1 Sr3 3.4783(7) 1_565 ?
Nb1 Sr3 3.4783(7) 1_455 ?
Nb1 Sr5 3.5463(8) 4 ?
Nb1 Sr5 3.5463(8) 4_545 ?
Nb1 Sr5 3.5463(8) 4_655 ?
Sr5 O1 2.575(4) 6 ?
Sr5 O1 2.575(4) 5_545 ?
Sr5 O1 2.575(4) 4_655 ?
Sr5 O1 2.602(4) 12_656 ?
Sr5 O1 2.602(4) 11_556 ?
Sr5 O1 2.602(4) 10_546 ?
Sr5 O1 3.204(4) 4 ?
Sr5 O1 3.204(4) 5_655 ?
Sr5 O1 3.204(4) 6_545 ?
Sr5 O2 3.259(4) 2_545 ?
Sr5 O2 3.259(4) 3_655 ?
Sr5 O2 3.259(4) . ?
O1 Sr5 2.575(4) 4_545 ?
O1 Sr3 2.595(4) 1_455 ?
O1 Sr5 2.602(4) 10_455 ?
O1 Sr5 3.204(4) 4 ?
O2 Nb1 2.195(4) 4_655 ?
O2 Sr3 2.609(5) 4_655 ?
O2 Sr1 2.766(4) 1_655 ?
O2 Sr3 3.081(5) 4_645 ?
O3 Nb2 2.0466(8) 4_545 ?
O3 Sr1 2.629(5) 1_545 ?
O3 Sr3 2.9739(11) 4_545 ?
