#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101458.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_8101458
loop_
_publ_author_name
'Koehler, Juergen'
'Tyagi, A.K.'
_publ_section_title
;
Crystal structure of heptastrontium hexaerbium triacontafluoride oxide, 
Sr₇Er₆F₃₀O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              27
_journal_page_last               28
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'Sr7 Er6 F30 O'
_chemical_formula_sum            'Er6 F30 O Sr7'
_chemical_formula_weight         2202.90
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.475(2)
_cell_length_b                   14.475(2)
_cell_length_c                   9.894(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1795.3(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.113
_refine_ls_R_factor_obs          0.0362
_refine_ls_wR_factor_obs         0.0671
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               8101458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_assembly
_atom_site_disorder_group
Er Er 0.18466(2) 0.05208(2) 0.17795(2) 0.00975(6) Uani 1 d . . .
Sr1 Sr 0.0000 0.0000 0.5000 0.0226(3) Uani 1 d S . .
Sr2 Sr 0.08973(4) 0.32119(4) 0.50514(4) 0.00953(8) Uani 1 d . . .
F1 F 0.3555(3) 0.1079(3) 0.0913(3) 0.0115(5) Uani 1 d . . .
F2 F 0.1888(3) 0.0529(3) 0.4118(3) 0.0159(6) Uani 1 d . . .
F3 F 0.2680(3) 0.3614(3) 0.4126(3) 0.0114(6) Uani 1 d . . .
F4 F 0.2165(3) 0.1623(3) -0.0021(4) 0.0204(7) Uani 1 d . . .
F5 F 0.2353(4) 0.5293(4) 0.4227(6) 0.0351(11) Uani 1 d . . .
F6 F 0.0000 0.0000 0.075(2) 0.041(5) Uani 0.50 d SP . .
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
Er F4 2.236(3) 11 ?
Er F5 2.237(5) 18_545 ?
Er F5 2.251(5) 16 ?
Er F4 2.279(4) . ?
Er F2 2.314(3) . ?
Er F1 2.335(3) 13 ?
Er F3 2.336(3) 18_545 ?
Er F1 2.346(3) . ?
Er F6 2.595(9) . ?
Er Sr2 3.8279(7) 18_545 ?
Er Sr2 3.8944(8) 16 ?
Er Er 3.9116(7) 13 ?
Sr1 F2 2.594(4) 3 ?
Sr1 F2 2.594(4) 12_556 ?
Sr1 F2 2.594(4) 10_556 ?
Sr1 F2 2.594(4) . ?
Sr1 F2 2.594(4) 2 ?
Sr1 F2 2.594(4) 11_556 ?
Sr1 F5 3.092(5) 5 ?
Sr1 F5 3.092(5) 17_445 ?
Sr1 F5 3.092(5) 4_445 ?
Sr1 F5 3.092(5) 16 ?
Sr1 F5 3.092(5) 6_455 ?
Sr1 F5 3.092(5) 18_545 ?
Sr2 F2 2.465(4) 12_556 ?
Sr2 F3 2.498(3) 12_556 ?
Sr2 F3 2.503(3) 16 ?
Sr2 F1 2.505(3) 9 ?
Sr2 F1 2.512(3) 4_455 ?
Sr2 F3 2.517(3) . ?
Sr2 F2 2.602(4) 2 ?
Sr2 F5 2.799(5) . ?
Sr2 F4 2.894(4) 9 ?
Sr2 F4 2.961(4) 16 ?
Sr2 Er 3.8279(7) 17 ?
Sr2 Er 3.8944(7) 16 ?
F1 Er 2.335(3) 13 ?
F1 Sr2 2.505(3) 5_554 ?
F1 Sr2 2.512(3) 7_544 ?
F2 Sr2 2.465(4) 11_556 ?
F2 Sr2 2.602(4) 3 ?
F3 Er 2.336(3) 17 ?
F3 Sr2 2.498(3) 11_556 ?
F3 Sr2 2.503(3) 16 ?
F4 Er 2.236(3) 12 ?
F4 Sr2 2.894(4) 5_554 ?
F4 Sr2 2.961(4) 16 ?
F5 Er 2.237(5) 17 ?
F5 Er 2.251(5) 16 ?
F5 Sr1 3.092(5) 7_554 ?
F6 F6 1.49(4) 10 ?
F6 Er 2.595(9) 3 ?
F6 Er 2.595(9) 2 ?
