data_global
_chemical_name_mineral 'Hydroxylherderite'
loop_
_publ_author_name
'Lager G A'
'Gibbs G V'
_journal_name_full 'American Mineralogist'
_journal_volume 59
_journal_year 1974
_journal_page_first 919
_journal_page_last 925
_publ_section_title
;
 A refinement of the crystal structure of herderite, CaBePO4OH
;
_database_code_amcsd 413
_chemical_formula_sum 'Ca P Be O5 H'
_cell_length_a 9.789
_cell_length_b 7.661
_cell_length_c 4.804
_cell_angle_alpha 90.0
_cell_angle_beta 90.02
_cell_angle_gamma 90.0
_cell_volume 360.269
_exptl_crystal_density_diffrn  2.97
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.3309  0.1116  0.9974
P   0.0815  0.271  0.4708
Be   0.3398  0.4141  0.537
O1   0.0396  0.3988  0.2466
O2   0.4585  0.2835  0.6521
O3   0.1935  0.3445  0.6669
O4   0.1428  0.1059  0.3305
O-H   0.3332  0.4123  0.2039
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   0.00485  0.00565  0.00631  0.0  0.00095  -0.00131
P   0.00243  0.00268  0.00409  0.0  0.00048  0.00056
Be   0.00777  0.00387  0.00596  0.0  -0.00071  0.00112
O1   0.00631  0.00773  0.00818  0.0  -0.00071  0.00242
O2   0.0034  0.00743  0.00783  0.00114  0.00262  0.00186
O3   0.00388  0.00981  0.00631  -0.00304  -0.00048  -0.00093
O4   0.00825  0.00476  0.009  0.00152  0.00429  0.0
O-H   0.00583  0.00922  0.00479  0.00114  -0.00071  0.00037