data_global
_chemical_name_mineral 'Magnesiodumortierite'
loop_
_publ_author_name
'Ferraris G'
'Ivaldi G'
'Chopin C'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 7 
_journal_year 1995
_journal_page_first 167
_journal_page_last 174
_publ_section_title
;
 Magnesiodumortierite, a new mineral from very-high-pressure
 rocks (Western Alps). Part I: Crystal structure
;
_database_code_amcsd 0006582
_chemical_formula_sum 'Mg.99 Ti.19 Fe.01 Al5.22 B Si2.88 P.02 O18 H2.96'
_cell_length_a 11.91
_cell_length_b 20.40
_cell_length_c 4.730
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1149.220
_exptl_crystal_density_diffrn      3.224
_symmetry_space_group_name_H-M 'P m c n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  'x,1/2-y,1/2+z'
  '-x,1/2+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
MgM1   0.75000   0.24970   0.39100   0.49000   0.01887
TiM1   0.75000   0.24970   0.39100   0.19000   0.01887
FeM1   0.75000   0.24970   0.39100   0.01000   0.01887
AlM2   0.61090   0.47310   0.55880   0.95000   0.00507
AlM3   0.49220   0.43210   0.06100   0.95000   0.00507
AlM4   0.36530   0.29200   0.06600   0.71000   0.00912
MgM4   0.36530   0.29200   0.06600   0.25000   0.00912
B   0.25000   0.41550   0.23100   1.00000   0.00912
SiT1   0.75000   0.40750   0.08790   1.00000   0.00988
SiT2   0.52420   0.33020   0.58930   0.94000   0.00621
PT2   0.52420   0.33020   0.58930   0.01000   0.00621
O1   0.75000   0.45520   0.37760   1.00000   0.01089
O2   0.75000   0.32890   0.15350   0.50000   0.01545
O-H2   0.75000   0.32890   0.15350   0.50000   0.01545
O3   0.64090   0.42620   0.89850   1.00000   0.00874
O4   0.43750   0.28390   0.41600   1.00000   0.01229
O5   0.55140   0.39450   0.39720   1.00000   0.00937
O6   0.45630   0.35390   0.87900   1.00000   0.01216
O7   0.63780   0.28900   0.65460   0.50000   0.01532
O-H7   0.63780   0.28900   0.65460   0.50000   0.01532
O8   0.25000   0.35010   0.18520   1.00000   0.01444
O9   0.35020   0.44780   0.25500   0.77000   0.00975
O-H9   0.35020   0.44780   0.25500   0.23000   0.00975
O10   0.25000   0.27520   0.75520   1.00000   0.01532
O11   0.46730   0.48860   0.74990   1.00000   0.00823
H   0.25000   0.31200  -0.33200   1.00000   0.02913