data_global
_chemical_name_mineral 'Priceite'
loop_
_publ_author_name
'Sun W'
'Huang Y-X'
'Li Z'
'Pan Y'
'Mi J-X'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 49 
_journal_year 2011
_journal_page_first 823
_journal_page_last 834
_publ_section_title
;
 Hydrothermal synthesis and single-crystal X-ray structure refinement of
 three borates: sibirskite, parasibirskite and priceite
 Note: T = 173 K
;
_database_code_amcsd 0018466
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca2 O13 B5 H7'
_cell_length_a 11.580
_cell_length_b 6.9844
_cell_length_c 12.352
_cell_angle_alpha 90
_cell_angle_beta 110.573
_cell_angle_gamma 90
_cell_volume 935.309
_exptl_crystal_density_diffrn      2.480
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca(1)   0.00800   0.75771   0.57987 ?
Ca(2)   0.30866   0.24418   0.37863 ?
OW(1)   0.50870   0.34730   0.39500 ?
B(1)   0.24900   0.74920   0.35410 ?
B(2)   0.01810   0.72550   0.32840 ?
B(3)   0.18450   0.53440   0.48110 ?
B(4)   0.30320   0.28100   0.62710 ?
B(5)   0.28990   0.62030   0.69040   0.00640
O(1)   0.32000   0.75570   0.77560 ?
O(2)   0.29750   0.91580   0.43420 ?
O(3)   0.26670   0.57070   0.41770 ?
O(4)   0.11630   0.78350   0.28600 ?
O(5)  -0.02060   0.89260   0.38700 ?
O(6)  -0.09070   0.67320   0.22560 ?
O(7)   0.05460   0.56520   0.40980 ?
O(8)   0.21210   0.67060   0.58190 ?
O(9)   0.19950   0.33490   0.52150 ?
O(10)   0.26700   0.11770   0.68200 ?
O(11)   0.40760   0.24720   0.58910 ?
O(12)   0.33120   0.43510   0.71480 ?
H(1)   0.47970   0.22620   0.63640   0.06000
H(2)   0.31320   0.01140   0.70630   0.03500
H(3)   0.25680   0.93040   0.48580   0.04700
H(4)  -0.10210   0.87040   0.37790   0.06300
H(5)  -0.10290   0.54640   0.23450   0.04800
H(6)   0.55430   0.26380   0.44000   0.05000
H(7)   0.53280   0.46600   0.39980   0.05000
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
Ca(1) 0.00770 0.00580 0.00610 -0.00020 0.00280 0.00060
Ca(2) 0.00850 0.00640 0.00620 0.00010 0.00300 -0.00070
OW(1) 0.01290 0.02680 0.01830 -0.00590 0.00430 0.00260
B(1) 0.00500 0.01000 0.00800 -0.00120 0.00280 -0.00260
B(2) 0.00800 0.00600 0.00460 0.00060 0.00010 -0.00120
B(3) 0.00900 0.00500 0.00700 -0.00130 0.00260 -0.00210
B(4) 0.00900 0.00900 0.00250 -0.00100 0.00100 0.00000
O(1) 0.01010 0.00580 0.00580 -0.00090 0.00530 -0.00180
O(2) 0.01040 0.00670 0.00890 -0.00030 0.00280 -0.00320
O(3) 0.00820 0.00740 0.00480 0.00040 0.00190 0.00110
O(4) 0.00860 0.00930 0.00770 0.00040 0.00350 0.00440
O(5) 0.00940 0.00930 0.01090 -0.00070 0.00600 0.00110
O(6) 0.00760 0.00660 0.00680 -0.00050 0.00030 0.00100
O(7) 0.01070 0.00490 0.00680 -0.00130 0.00400 0.00110
O(8) 0.00890 0.00610 0.00610 0.00070 0.00270 -0.00020
O(9) 0.00970 0.00510 0.00500 -0.00050 0.00160 0.00110
O(10) 0.01020 0.00600 0.00880 0.00050 0.00230 0.00270
O(11) 0.00650 0.01440 0.00940 0.00330 0.00270 0.00040
O(12) 0.01290 0.00530 0.00710 0.00070 0.00470 0.00040