data_global
_chemical_name_mineral 'Althausite'
loop_
_publ_author_name
'Romming C'
'Raade G'
_journal_name_full 'American Mineralogist'
_journal_volume 65 
_journal_year 1980
_journal_page_first 488
_journal_page_last 498
_publ_section_title
;
 The crystal structure of althausite, Mg4(PO4)2(OH,O)(F, )
;
_database_code_amcsd 0000784
_chemical_formula_sum 'Mg4 P2 O8.56 F.25 H.37'
_cell_length_a 8.258
_cell_length_b 6.054
_cell_length_c 14.383
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 719.063
_exptl_crystal_density_diffrn      2.783
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-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_occupancy
_atom_site_U_iso_or_equiv
Mg1   0.13402   0.00414   0.16858   1.00000 ?
Mg2   0.34763   0.25000   0.42143   1.00000 ?
Mg3   0.07712   0.25000   0.57505   1.00000 ?
P1   0.48845   0.25000   0.14583   1.00000 ?
P2   0.22456   0.25000   0.84820   1.00000 ?
O11   0.38234   0.04123   0.14137   1.00000 ?
O12   0.60739   0.25000   0.06273   1.00000 ?
O13   0.59147   0.25000   0.23554   1.00000 ?
O21   0.11583   0.04268   0.85336   1.00000 ?
O22   0.32077   0.25000   0.75588   1.00000 ?
O23   0.34092   0.25000   0.93021   1.00000 ?
F   0.33500   0.25000   0.56627   0.25000 ?
O   0.09124   0.25000   0.07585   0.19000 ?
O-h   0.09124   0.25000   0.07585   0.37000 ?
H   0.15400   0.25000   0.03500   0.37000   0.02026
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
Mg1 0.00670 0.00490 0.00850 0.00090 0.00040 0.00090
Mg2 0.00540 0.00660 0.01110 0.00000 0.00210 0.00000
Mg3 0.00680 0.00630 0.00750 0.00000 -0.00070 0.00000
P1 0.00370 0.00410 0.00480 0.00000 -0.00010 0.00000
P2 0.00430 0.00450 0.00550 0.00000 0.00040 0.00000
O11 0.00610 0.00690 0.01120 -0.00130 0.00060 -0.00060
O12 0.00640 0.01120 0.00720 0.00000 0.00120 0.00000
O13 0.01020 0.00800 0.00650 0.00000 -0.00290 0.00160
O21 0.00680 0.00710 0.01200 -0.00160 -0.00040 0.00000
O22 0.01080 0.00760 0.00760 0.00000 0.00350 0.00000
O23 0.00680 0.01870 0.00850 0.00000 -0.00280 0.00000
F 0.00640 0.00660 0.00570 0.00000 -0.00160 0.00000
O 0.00600 0.00820 0.00710 0.00000 0.00080 0.00000
O-h 0.00600 0.00820 0.00710 0.00000 0.00080 0.00000