data_global
_chemical_name_mineral 'Beraunite'
loop_
_publ_author_name
'Moore P B'
'Kampf A R'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 201 
_journal_year 1992
_journal_page_first 263
_journal_page_last 281
_publ_section_title
;
 Beraunite: Refinement, comparative crystal chemistry, and selected bond valences
;
_database_code_amcsd 0019158
_chemical_compound_source 'Campanian age marls of Mullica Hill, New Jersey, USA'
_chemical_formula_sum 'Fe6 O27 H17 P4'
_cell_length_a 20.953
_cell_length_b 5.171
_cell_length_c 19.266
_cell_angle_alpha 90
_cell_angle_beta 93.34
_cell_angle_gamma 90
_cell_volume 2083.886
_exptl_crystal_density_diffrn      2.894
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe(1)   0.00000   0.00000   0.00000   0.00925
Fe(2)   0.25000   0.25000   0.00000   0.00861
Fe(3)   0.04430   0.28470   0.17278   0.00785
Fe(4)   0.10813   0.03890   0.41529   0.00811
O-OH(1)   0.00740   0.04050   0.39130   0.00988
H-OH(1)   0.00200   0.89000   0.37900   0.01013
O-OH(2)   0.19260   0.02190   0.46200   0.01343
H-OH(2)   0.19400   0.10000   0.48100   0.01267
H-OH(3)   0.00000  -0.10000   0.25000 ?
O-OH(3)   0.00000   0.11420   0.25000   0.01140
OW(1)   0.38410   0.49150   0.31920   0.02394
HW(1a)   0.38600   0.38000   0.31300   0.02280
HW(1b)   0.37900   0.50000   0.29100 ?
OW(2)   0.24720   0.08570   0.09880   0.01748
HW(2a)   0.24300   0.19000   0.13400   0.01646
HW(2b)   0.28600   0.02000   0.10800   0.01646
OW(3)   0.23180   0.36390   0.21650   0.03926
HW(3a)   0.20600   0.40000   0.21100   0.03673
HW(3b)   0.23000   0.29000   0.22500 ?
P(1)   0.10518   0.47430   0.02374   0.00646
O(1)   0.17790   0.48370   0.01610   0.00937
O(2)   0.42450   0.25150   0.01990   0.00963
O(3)   0.42340   0.23270   0.50390   0.01039
O(4)   0.09060   0.44180   0.10000   0.01381
P(2)   0.40726   0.04656   0.18157   0.00760
O(5)   0.47880   0.05250   0.16670   0.01039
O(6)   0.10040   0.49300   0.24040   0.01229
O(7)   0.37830   0.31360   0.16380   0.01115
O(8)   0.12940   0.34310   0.36260   0.01241