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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014706.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_2014706
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  i32
_journal_page_last  i34
_publ_section_title
;
Synthesis and ab initio X-ray powder diffraction structure of the new alkali
and alkali earth metal borate NaCa(BO~3~)
;
loop_
_publ_author_name
  'Wu, L.'
  'X.-L. Chen'
  'Li, X.-Z.'
  'Dai, L.'
  'Xu, Y.-P.'
  'Zhao, M.'
_chemical_formula_moiety  'B4 Ca4 Na4 O12'
_chemical_formula_sum  'B4 Ca4 Na4 O12'
_chemical_formula_structural  'Ca Na (B O3)'
_chemical_formula_iupac  'Na Ca (B O3)'
_chemical_formula_weight  487.52
_chemical_melting_point  945.0
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P m m n'
_symmetry_space_group_name_Hall  '-P 2ab 2a'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 x+1/2,-y,-z
  3 -x,y+1/2,-z
  4 -x+1/2,-y+1/2,z
  5 -x,-y,-z
  6 -x+1/2,y,z
  7 x,-y+1/2,z
  8 x+1/2,y+1/2,-z
_cell_length_a  16.0933(2)
_cell_length_b  10.21000(10)
_cell_length_c  3.49811(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  574.78(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  2.817
_diffrn_ambient_temperature  295
loop_
_atom_site_label
_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_type_symbol
  M1 0.59900(10)
  0.4662(2) 0.2387(6) 0.02(4) Uiso 0.800(10)
  Ca
  M1 0.59900(10)
  0.4662(2) 0.2387(6) 0.02(4) Uiso 0.200(10)
  Na
  M2 0.75 0.25 0.5348(9) 0.020(10)
  Uiso 0.800(10)
  Ca
  M2 0.75 0.25 0.5348(9) 0.020(10)
  Uiso 0.200(10)
  Na
  Na3 0.75 0.75 0.3717(17) 0.03(2) Uiso 1 Na
  Na4 0.4169(2) 0.25 0.2078(12) 0.030(10)
  Uiso 1 Na
  O1 0.75 0.4093(7) 0.033(2) 0.040(10)
  Uiso 1 O
  O2 0.6764(4) 0.5867(4) -0.2489(15) 0.040(10)
  Uiso 1 O
  O3 0.4989(3) 0.6335(6) 0.2339(16) 0.050(10)
  Uiso 1 O
  O4 0.6113(4) 0.25 0.4748(18) 0.050(10)
  Uiso 1 O
  B1 0.75 0.5363(13) -0.172(3) 0.05(2) Uiso 1 B
  B2 0.4684(8) 0.75 0.320(3) 0.05(2) Uiso 1 B
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
  M1 O3 . 2.348(5) yes
  M1 O4 . 2.365(3) yes
  M1 O2 . 2.445(5) yes
  M1 O3 5_665 2.501(6) yes
  M1 O2 1_556 2.506(5) yes
  M1 O1 . 2.599(3) yes
  M1 O3 5_666 2.631(6) yes
  M1 B2 3_646 2.903(8) yes
  M1 B1 . 2.913(7) yes
  M1 B2 3_645 3.142(8) yes
  M2 O4 . 2.241(7) yes
  M2 O4 4_655 2.241(7) yes
  M2 O1 1_556 2.385(8) yes
  M2 O1 4_656 2.385(8) yes
  M2 O1 4_655 2.392(8) yes
  M2 O1 . 2.392(8) yes
  M2 B1 1_556 3.098(12) yes
  M2 B1 4_656 3.098(12) yes
  Na3 O2 4_666 2.437(6) yes
  Na3 O2 7_566 2.437(6) yes
  Na3 O2 1_556 2.437(6) yes
  Na3 O2 6_656 2.437(6) yes
  Na3 O2 . 2.982(6) yes
  Na3 O2 7_565 2.982(6) yes
  Na3 O2 4_665 2.982(6) yes
  Na3 O2 6_655 2.982(6) yes
  Na3 B1 4_666 2.702(13) yes
  Na3 B1 1_556 2.702(13) yes
  Na3 B1 . 2.895(13) yes
  Na3 B1 4_665 2.895(13) yes
  Na4 O2 3_645 2.248(5) yes
  Na4 O2 5_665 2.248(5) yes
  Na4 O3 3_645 2.374(6) yes
  Na4 O3 5_665 2.374(6) yes
  Na4 O3 5_666 2.657(7) yes
  Na4 O3 3_646 2.657(7) yes
  Na4 B2 3_646 2.476(12) yes
  Na4 B2 3_645 2.611(12) yes
  B1 O1 . 1.483(15) yes
  B1 O2 . 1.319(8) yes
  B1 O2 6_655 1.319(8) yes
  B2 O3 . 1.321(7) yes
  B2 O3 7_565 1.321(7) yes
  B2 O4 3_656 1.470(14) yes