#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100153.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_8100153
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 Sm7'
_chemical_formula_weight         1397.2
_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                90.00
_cell_angle_beta                 96.96(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7781(7)
_cell_length_b                   17.3960(1)
_cell_length_c                   12.2180(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1430.0(2)
_diffrn_ambient_temperature      295.1500
_exptl_crystal_density_diffrn    6.491
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'B1 O17 P2 Sm7'
_cod_database_code               8100153
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
Sm1 Sm 0.24191(4) 0.346200(15) 0.42704(2) 0.00624(6) Uani 1 4 e d . . .
Sm2 Sm 0.01264(4) 0.482919(15) 0.21395(2) 0.00666(6) Uani 1 4 e d . . .
Sm3 Sm 0.97721(4) 0.275176(15) 0.17990(2) 0.00626(6) Uani 1 4 e d . . .
Sm4 Sm 0.21407(4) 0.132427(16) 0.43196(2) 0.00848(6) Uani 1 4 e d . . .
Sm5 Sm 0.22558(4) 0.555107(16) 0.50792(2) 0.00874(6) Uani 1 4 e d . . .
Sm6 Sm 0.80969(4) 0.725422(15) 0.09481(2) 0.00700(6) Uani 1 4 e d . . .
Sm7 Sm 0.50762(4) 0.394184(16) 0.19737(2) 0.00725(6) Uani 1 4 e d . . .
P1 P 0.9614(2) 0.06302(8) 0.18332(11) 0.0067(2) Uani 1 4 e d . . .
P2 P 0.4505(2) 0.19704(8) 0.16502(11) 0.0077(3) Uani 1 4 e d . . .
B B 0.7448(9) 0.5662(3) 0.0023(5) 0.0089(11) Uiso 1 4 e d . . .
O1 O 0.1725(7) 0.0299(3) 0.2013(4) 0.0222(10) Uani 1 4 e d . . .
O2 O 0.1956(5) 0.3680(2) 0.2394(3) 0.0075(7) Uani 1 4 e d . . .
O3 O 0.3986(5) 0.2336(2) 0.4926(3) 0.0071(7) Uani 1 4 e d . . .
O4 O 0.1042(7) 0.6722(3) 0.2235(3) 0.0258(11) Uani 1 4 e d . . .
O5 O 0.9146(6) 0.0657(2) 0.0565(3) 0.0129(8) Uani 1 4 e d . . .
O6 O 0.9150(6) 0.5793(2) 0.0735(3) 0.0114(8) Uani 1 4 e d . . .
O7 O 0.2316(6) 0.7322(3) 0.4029(3) 0.0178(9) Uani 1 4 e d . . .
O8 O 0.9137(5) 0.8567(2) 0.1197(3) 0.0082(7) Uani 1 4 e d . . .
O9 O 0.9487(7) 0.1399(2) 0.2395(3) 0.0169(9) Uani 1 4 e d . . .
O10 O 0.8077(5) 0.3922(2) 0.1245(3) 0.0086(7) Uani 1 4 e d . . .
O11 O 0.0400(5) 0.4573(2) 0.4047(3) 0.0084(7) Uani 1 4 e d . . .
O12 O 0.0032(6) 0.2593(2) 0.3749(3) 0.0120(8) Uani 1 4 e d . . .
O13 O 0.8175(6) 0.0045(2) 0.2254(3) 0.0117(8) Uani 1 4 e d . . .
O14 O 0.6178(6) 0.2571(2) 0.1910(3) 0.0110(8) Uani 1 4 e d . . .
O15 O 0.5232(6) 0.1314(3) 0.0977(4) 0.0198(9) Uani 1 4 e d . . .
O16 O 0.4023(6) 0.3779(2) 0.0004(3) 0.0117(8) Uani 1 4 e d . . .
O17 O 0.2787(6) 0.4884(2) 0.0807(3) 0.0115(8) Uani 1 4 e d . . .
