data_2014309
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  i21
_journal_page_last  i23
_publ_section_title
;
A new rubidium beryllium borate, RbBe~4~(BO~3~)~3~
;
loop_
_publ_author_name
  'Xiao-Hong Wen'
  'R.-K. Li'
  'C.-T. Chen'
_chemical_name_common  'rubidium tetraberyllium tris(borate)'
_chemical_formula_moiety  '3B O3 , Rb , 4Be'
_chemical_formula_sum  'B3 Be4 O9 Rb'
_chemical_formula_iupac  'Rb Be4 (B O3)3'
_chemical_formula_weight  297.94
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  8.496(4)
_cell_length_b  13.274(6)
_cell_length_c  6.292(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  709.7(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  2.789
_diffrn_ambient_temperature  295(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  Rb Rb 0.56713(4) 0.2500 0.67089(5) 0.02922(18) Uani d S 1 . .
  B B1 0.4493(4) 0.2500 0.1890(5) 0.0159(5) Uani d S 1 . .
  B B2 0.6761(3) 0.53556(16) 0.3063(4) 0.0171(4) Uani d . 1 . .
  Be Be1 0.7205(3) 0.35637(19) 0.1461(4) 0.0184(5) Uani d . 1 . .
  Be Be2 0.4369(3) 0.44254(19) 0.0938(4) 0.0176(5) Uani d . 1 . .
  O O1 0.2972(2) 0.2500 0.2605(3) 0.0174(4) Uani d S 1 . .
  O O2 0.52638(19) 0.33876(11) 0.1526(2) 0.0185(3) Uani d . 1 . .
  O O3 0.71178(18) 0.61848(11) 0.4175(2) 0.0202(3) Uani d . 1 . .
  O O4 0.76103(19) 0.44568(11) 0.3193(2) 0.0190(3) Uani d . 1 . .
  O O5 0.55048(18) 0.53595(12) 0.1638(2) 0.0170(3) Uani d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Rb 0.0289(2) 0.0342(2) 0.0246(2) 0.000 -0.00395(11) 0.000
  B1 0.0157(11) 0.0191(12) 0.0129(12) 0.000 -0.0017(10) 0.000
  B2 0.0173(9) 0.0200(8) 0.0140(8) 0.0006(7) 0.0001(7) 0.0004(7)
  Be1 0.0174(10) 0.0185(10) 0.0193(11) -0.0004(8) -0.0001(9) 0.0000(8)
  Be2 0.0180(11) 0.0190(10) 0.0157(12) 0.0000(7) 0.0005(8) -0.0008(8)
  O1 0.0161(8) 0.0179(8) 0.0183(9) 0.000 0.0032(7) 0.000
  O2 0.0159(6) 0.0179(6) 0.0216(7) 0.0000(5) 0.0002(5) 0.0009(5)
  O3 0.0219(6) 0.0194(6) 0.0193(7) 0.0006(5) -0.0038(6) -0.0025(5)
  O4 0.0179(6) 0.0191(6) 0.0201(7) 0.0016(5) -0.0032(5) -0.0018(5)
  O5 0.0175(6) 0.0198(6) 0.0136(7) 0.0001(5) -0.0017(4) 0.0001(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Rb O3 3_646 2.9954(18) y
  Rb O3 5_666 2.9954(17) n
  Rb O3 2_665 2.9974(18) y
  Rb O3 8_756 2.9974(18) n
  Rb O5 5_666 3.187(2) y
  Rb O5 3_646 3.187(2) n
  Rb B1 . 3.193(4) ?
  Rb O2 1_556 3.271(2) y
  Rb O2 7_566 3.271(2) n
  Rb O1 6_656 3.345(3) y
  Rb B1 1_556 3.411(4) ?
  Rb O1 . 3.454(3) y
  B1 O2 . 1.367(2) y
  B1 O2 7_565 1.367(2) n
  B1 O1 . 1.369(4) y
  B1 Rb 1_554 3.411(4) ?
  B2 O3 . 1.339(3) y
  B2 O5 . 1.394(3) y
  B2 O4 . 1.397(3) y
  B2 Rb 5_666 3.520(2) ?
  B2 Rb 2_664 3.686(2) ?
  Be1 O3 2_664 1.585(3) y
  Be1 O4 . 1.647(3) y
  Be1 O1 6_656 1.662(3) y
  Be1 O2 . 1.667(3) y
  Be1 Be2 . 2.687(4) ?
  Be1 Be2 6_656 2.715(4) ?
  Be1 Rb 1_554 3.554(3) ?
  Be1 Rb 6_656 3.827(3) ?
  Be2 O4 6_556 1.592(3) y
  Be2 O2 . 1.616(3) y
  Be2 O5 . 1.632(3) y
  Be2 O5 5_665 1.649(3) y
  Be2 Be2 5_665 2.206(5) ?
  Be2 Be1 6_556 2.715(4) ?
  Be2 Rb 1_554 3.852(3) ?
  O1 Be1 4_455 1.662(3) ?
  O1 Be1 6_556 1.662(3) ?
  O1 Rb 6_556 3.345(3) ?
  O2 Rb 1_554 3.271(2) ?
  O3 Be1 2_665 1.585(3) ?
  O3 Rb 5_666 2.9954(18) ?
  O3 Rb 2_664 2.9974(18) ?
  O4 Be2 6_656 1.592(3) ?
  O5 Be2 5_665 1.649(3) ?
  O5 Rb 5_666 3.187(2) ?