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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100152.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_8100152
loop_
_publ_author_name
'Ewald, Bastian'
'Prots, Yurii'
'Kniep, Rüdiger'
_publ_section_title
;
Refinement of the crystal structures of praseodymium- and samarium-
oxoborate-bis(oxophosphate)-oxide, Ln₇O₆[BO₃][PO₄]₂, (Ln 
= Pr, Sm)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              213
_journal_page_last               215
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'B O17 P2 Pr7'
_chemical_formula_weight         1331.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8939(4)
_cell_length_b                   17.6620(10)
_cell_length_c                   12.442(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1502.9(9)
_diffrn_ambient_temperature      295.1500
_exptl_crystal_density_diffrn    5.883
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'B1 O17 P2 Pr7'
_cod_database_code               8100152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Pr1 Pr 0.24219(5) 0.345311(18) 0.42878(3) 0.00654(7) Uani 1 4 e d . . .
Pr2 Pr 0.01064(5) 0.483061(18) 0.21521(3) 0.00705(7) Uani 1 4 e d . . .
Pr3 Pr 0.97844(5) 0.273910(18) 0.17923(3) 0.00649(7) Uani 1 4 e d . . .
Pr4 Pr 0.21420(5) 0.130112(19) 0.43035(3) 0.00916(7) Uani 1 4 e d . . .
Pr5 Pr 0.22754(5) 0.555148(19) 0.51019(3) 0.00886(7) Uani 1 4 e d . . .
Pr6 Pr 0.80880(5) 0.724613(19) 0.09660(3) 0.00759(7) Uani 1 4 e d . . .
Pr7 Pr 0.50411(5) 0.393796(19) 0.19663(3) 0.00833(7) Uani 1 4 e d . . .
P1 P 0.9612(2) 0.06231(9) 0.18414(12) 0.0073(3) Uani 1 4 e d . . .
P2 P 0.4498(2) 0.19741(9) 0.16451(13) 0.0086(3) Uani 1 4 e d . . .
B B 0.7438(10) 0.5656(4) 0.0056(5) 0.0088(12) Uiso 1 4 e d . . .
O1 O 0.1664(7) 0.0293(3) 0.2079(5) 0.0269(12) Uani 1 4 e d . . .
O2 O 0.1945(6) 0.3678(2) 0.2416(3) 0.0078(8) Uani 1 4 e d . . .
O3 O 0.3989(6) 0.2323(2) 0.4919(3) 0.0077(8) Uani 1 4 e d . . .
O4 O 0.1081(8) 0.6731(4) 0.2264(4) 0.0309(14) Uani 1 4 e d . . .
O5 O 0.9211(7) 0.0671(3) 0.0592(4) 0.0144(9) Uani 1 4 e d . . .
O6 O 0.9154(6) 0.5814(3) 0.0745(4) 0.0145(9) Uani 1 4 e d . . .
O7 O 0.2259(7) 0.7341(3) 0.4030(4) 0.0237(12) Uani 1 4 e d . . .
O8 O 0.9153(6) 0.8561(2) 0.1200(3) 0.0074(8) Uani 1 4 e d . . .
O9 O 0.9462(7) 0.1374(3) 0.2407(4) 0.0164(10) Uani 1 4 e d . . .
O10 O 0.8055(6) 0.3920(2) 0.1264(3) 0.0091(8) Uani 1 4 e d . . .
O11 O 0.0465(6) 0.4575(2) 0.4065(4) 0.0104(9) Uani 1 4 e d . . .
O12 O 0.0043(7) 0.2580(3) 0.3731(3) 0.0130(9) Uani 1 4 e d . . .
O13 O 0.8162(7) 0.0035(2) 0.2189(4) 0.0138(9) Uani 1 4 e d . . .
O14 O 0.6170(6) 0.2551(2) 0.1915(4) 0.0104(9) Uani 1 4 e d . . .
O15 O 0.5191(8) 0.1329(3) 0.0971(5) 0.0273(13) Uani 1 4 e d . . .
O16 O 0.4015(7) 0.3796(3) -0.0016(4) 0.0131(9) Uani 1 4 e d . . .
O17 O 0.2695(7) 0.4867(3) 0.0783(4) 0.0163(10) Uani 1 4 e d . . .
