data_global
_chemical_name_mineral 'Phosphoellenbergerite'
loop_
_publ_author_name
'Raade G'
'Romming C'
'Medenbach O'
_journal_name_full 'Mineralogy and Petrology'
_journal_volume 62 
_journal_year 1998
_journal_page_first 89
_journal_page_last 101
_publ_section_title
;
 Carbonate-substituted phosphoellenbergerite from Modum, Norway: description and
 crystal structure
;
_database_code_amcsd 0014640
_chemical_formula_sum 'Mg6.68 P3.32 As.3 C.38 O18.62 H6.92'
_cell_length_a 12.467
_cell_length_b 12.467
_cell_length_c 5.0437
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 678.897
_exptl_crystal_density_diffrn      2.921
_symmetry_space_group_name_H-M 'P 63 m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  'y,-x+y,1/2+z'
  '-x+y,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   0.42433   0.07821   0.21000   1.00000   0.01000
Mg21   0.00000   0.00000   0.45330   0.62000   0.01500
Mg22   0.00000   0.00000   0.34030   0.06000   0.01500
P1   0.30330   0.15160   0.69110   0.80000   0.01000
As1   0.30330   0.15160   0.69110   0.10000   0.01000
P11   0.32600   0.16300   0.69700   0.10000   0.01100
P2   0.66667   0.33333   0.99340   0.62000   0.00800
C2   0.66667   0.33333   0.11800   0.38000   0.01100
O1   0.37870   0.18940   0.42150   1.00000   0.01600
O2   0.16350   0.08180   0.64930   0.90000   0.02700
O-H2   0.16350   0.08180   0.64930   0.10000   0.02700
O3   0.34740   0.07380   0.85210   1.00000   0.01400
O4   0.79420   0.39710   0.09650   1.00000   0.02000
O-H5   0.66667   0.33333   0.68300   0.62000   0.02900
O6   0.95380   0.47690   0.51540   1.00000   0.01000
H6   0.90300   0.45100   0.60300   1.00000   0.02000
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 0.01030 0.01000 0.00920 0.00460 0.00040 0.00070
Mg21 0.01020 0.01020 0.02450 0.00510 0.00000 0.00000
Mg22 0.00710 0.00710 0.02950 0.00360 0.00000 0.00000
P1 0.01390 0.00830 0.00640 0.00690 -0.00040 -0.00020
As1 0.01390 0.00830 0.00640 0.00690 -0.00040 -0.00020
P2 0.00620 0.00620 0.01220 0.00310 0.00000 0.00000
O1 0.02900 0.01400 0.01000 0.01400 0.00600 0.00300
O2 0.02800 0.02400 0.02200 0.01400 -0.00600 -0.00300
O-H2 0.02800 0.02400 0.02200 0.01400 -0.00600 -0.00300
O3 0.01920 0.01230 0.01000 0.01040 -0.00090 0.00020
O4 0.01370 0.01220 0.02870 0.00690 -0.00630 -0.00310
O-H5 0.03700 0.03700 0.01400 0.01800 0.00000 0.00000
O6 0.00980 0.01140 0.01040 0.00490 0.00190 0.00090