data_global
_chemical_name_mineral 'Herderite'
loop_
_publ_author_name
'Harlow G E'
'Hawthorne F C'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 1545
_journal_page_last 1549
_publ_section_title
;
 Herderite from Mogok, Myanmar, and comparison with hydroxyl-herderite from
 Ehrenfriedersdorf, Germany
 Note: 108370
;
_database_code_amcsd 0004659
_chemical_compound_source 'Mogok Stone Tract, Myanmar'
_chemical_formula_sum 'Ca Be P O4.224 (F.776 H.224)'
_cell_length_a 9.7446
_cell_length_b 7.6769
_cell_length_c 4.7633
_cell_angle_alpha 90
_cell_angle_beta 90.667
_cell_angle_gamma 90
_cell_volume 356.310
_exptl_crystal_density_diffrn      3.031
_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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca   0.33014   0.11216   0.99591   1.00000   0.00986
Be   0.33895   0.41410   0.53970   1.00000   0.00910
P   0.08160   0.27075   0.47351   1.00000   0.00687
O1   0.04005   0.39814   0.24585   1.00000   0.00978
O2   0.45729   0.28281   0.65111   1.00000   0.00954
O3   0.19339   0.34517   0.67592   1.00000   0.00944
O4   0.14551   0.10755   0.33633   1.00000   0.01034
FO5   0.32911   0.40918   0.21090   0.77600   0.01220
O-HO5   0.32911   0.40918   0.21090   0.22400   0.01220
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 0.00938 0.01037 0.00985 -0.00046 0.00069 -0.00072
Be 0.00870 0.00950 0.00900 0.00060 0.00030 0.00040
P 0.00602 0.00686 0.00773 -0.00013 0.00021 -0.00007
O1 0.00980 0.00900 0.01050 0.00040 -0.00090 0.00220
O2 0.00740 0.01060 0.01070 0.00220 0.00210 0.00130
O3 0.00660 0.01240 0.00930 -0.00230 -0.00050 -0.00070
O4 0.01190 0.00730 0.01190 0.00130 0.00320 -0.00030
FO5 0.01260 0.01510 0.00900 0.00120 -0.00120 -0.00040
O-HO5 0.01260 0.01510 0.00900 0.00120 -0.00120 -0.00040