data_global
_chemical_name_mineral 'Priceite'
loop_
_publ_author_name
'Wallwork K S'
'Pring A'
'Taylor M R'
'Hunter B A'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 40 
_journal_year 2002
_journal_page_first 1199
_journal_page_last 1206
_publ_section_title
;
 The structure of priceite, a basic hydrated calcium borate,
 by ab initio powder-diffraction methods
;
_database_code_amcsd 0005789
_chemical_formula_sum 'Ca2 O13 B5 H7'
_cell_length_a 11.623
_cell_length_b 6.976
_cell_length_c 12.350
_cell_angle_alpha 90
_cell_angle_beta 110.70
_cell_angle_gamma 90
_cell_volume 936.719
_exptl_crystal_density_diffrn      2.477
_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
Ca1   0.49280   0.24030  -0.08090   0.01700
Ca2   0.80850   0.25540   0.37900   0.01700
O1   0.18170   0.25790   0.22350   0.01300
O-H2   0.79560   0.58050   0.43570   0.01300
O3   0.76710   0.92880   0.41860   0.01300
O4   0.61670  -0.21270  -0.21160   0.01300
O-H5   0.52080   0.10720   0.11290   0.01300
O-H6   0.40880   0.83120   0.22470   0.01300
O7   0.55270   0.93470   0.40690   0.01300
O8   0.71450   0.82830   0.58050   0.01300
O9   0.69990   0.33310   0.02340   0.01300
O-H10   0.77090   0.10810   0.18250   0.01300
O-H11   0.90880   0.24100   0.09140   0.01300
O12   0.83170   0.43750   0.21450   0.01300
Wat13   0.01120   0.15300   0.40030   0.01300
B1   0.74970  -0.25430  -0.64510   0.01500
B2   0.51390  -0.27150  -0.17310   0.01500
B3   0.68350  -0.03500  -0.51800   0.01500
B4   0.80290   0.27990   0.12800   0.01500
B5   0.78820  -0.12410  -0.30890   0.01500