data_global
_chemical_name_mineral 'Segelerite'
loop_
_publ_author_name
'Moore P B'
'Araki T'
_journal_name_full 'American Mineralogist'
_journal_volume 62 
_journal_year 1977
_journal_page_first 692
_journal_page_last 702
_publ_section_title
;
 Overite, segelerite, and jahnsite: a study in combinatorial polymorphism
;
_database_code_amcsd 0000583
_chemical_formula_sum 'Ca Mg Fe P2 O13 H9'
_cell_length_a 14.826
_cell_length_b 18.751
_cell_length_c 7.307
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2031.363
_exptl_crystal_density_diffrn      2.611
_symmetry_space_group_name_H-M 'P b c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-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   0.00860   0.24690   0.24420   0.01684
Mg   0.12640   0.50090   0.75220   0.01444
Fe   0.25930   0.24860   0.24210   0.00811
P1   0.39670   0.34970   0.49140   0.01001
P2   0.12250   0.35150   0.50750   0.00887
O1   0.34970   0.32120   0.66580   0.01583
O2   0.36680   0.30760   0.32170   0.00963
O3   0.49920   0.33260   0.50370   0.01621
O4   0.38210   0.42810   0.48690   0.01545
O5   0.15360   0.30890   0.68240   0.01406
O6   0.17030   0.32550   0.33660   0.02064
O7   0.02030   0.33000   0.49050   0.01672
O8   0.14000   0.43140   0.54310   0.00773
O-H   0.25770   0.29670   0.00510   0.01621
Wat1   0.26810   0.50860   0.75510   0.01456
Wat2  -0.01140   0.49130   0.74050   0.02318
Wat3   0.13250   0.42180   0.95670   0.01153
Wat4   0.11910   0.58100   0.55040   0.02026