data_global
_chemical_name_mineral 'Holtedahlite'
loop_
_publ_author_name
'Romming C'
'Raade G'
_journal_name_full 'Mineralogy and Petrology'
_journal_volume 40 
_journal_year 1989
_journal_page_first 91
_journal_page_last 100
_publ_section_title
;
 The crystal structure of natural and synthetic holtedahlite
;
_database_code_amcsd 0014621
_chemical_compound_source 'Tingelstadtjern serpentine-magnesium deposit, Modum, Norway'
_chemical_formula_sum 'Mg12 P5.76 C.24 O29.76 H6.76'
_cell_length_a 11.203
_cell_length_b 11.203
_cell_length_c 4.977
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 540.962
_exptl_crystal_density_diffrn      2.934
_symmetry_space_group_name_H-M 'P 3 1 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,-y,z'
  '-y,x-y,z'
  'y,x,z'
  '-x+y,-x,z'
  '-x,-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   0.67060   0.14796   0.00000   1.00000   0.01100
Mg2   0.82494   0.14560   0.50320   1.00000   0.00800
P1   0.00000   0.00000   0.72730   0.76000   0.00600
C1   0.00000   0.00000   0.61500   0.24000   0.00700
P2   0.66667   0.33333   0.47860   1.00000   0.00500
P3   0.66114   0.66114   0.02890   1.00000   0.00500
O1   0.12550   0.12550   0.62610   1.00000   0.01500
O2   0.72140   0.23950   0.36620   1.00000   0.01000
O3   0.73290   0.73290   0.29290   1.00000   0.01000
O4   0.87070   0.24380   0.86350   1.00000   0.00900
O5   0.52730   0.52730   0.09470   1.00000   0.01000
O6   0.66667   0.33333   0.79860   1.00000   0.01300
O-H1   0.37130   0.37130   0.69180   1.00000   0.01000
O-H2   0.27970   0.27970   0.19390   1.00000   0.01000
O-H3   0.00000   0.00000   0.03800   0.76000   0.03300
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 0.00610 0.01080 0.01050 0.00150 0.00050 -0.00290
Mg2 0.00660 0.00580 0.00850 0.00270 0.00020 0.00000
P1 0.00390 0.00390 0.01020 0.00190 0.00000 0.00000
C1 0.00390 0.00390 0.01020 0.00190 0.00000 0.00000
P2 0.00460 0.00460 0.00550 0.00230 0.00000 0.00000
P3 0.00380 0.00380 0.00610 0.00220 -0.00020 -0.00020
O1 0.00970 0.00970 0.02170 0.00560 0.00330 0.00330
O2 0.00940 0.00860 0.00860 0.00570 -0.00100 -0.00140
O3 0.00920 0.00920 0.00890 0.00620 -0.00210 -0.00210
O4 0.00610 0.00940 0.00850 0.00220 -0.00140 -0.00140
O5 0.00600 0.00600 0.01590 0.00140 -0.00300 -0.00020
O6 0.01200 0.01200 0.01130 0.00600 0.00000 0.00000
O-H1 0.00940 0.00940 0.00930 0.00540 0.00020 0.00010
O-H2 0.00940 0.00940 0.00820 0.00510 -0.00240 -0.00230
O-H3 0.00390 0.00390 0.00090 0.00190 0.00000 0.00000