data_global
_chemical_name_mineral 'Alluaudite'
loop_
_publ_author_name
'Moore P B'
_journal_name_full 'American Mineralogist'
_journal_volume 56
_journal_year 1971
_journal_page_first 1955
_journal_page_last 1975
_publ_section_title
;
 Crystal chemistry of the alluaudite structure type: Contribution to the
 paragenesis of pegmatite phosphate giant crystals
;
_database_code_amcsd 266
_chemical_formula_sum 'Na.625 Mn1.125 Ca.125 Mg.049 Li.025 Fe1.976 P3 O12'
_cell_length_a 12.004
_cell_length_b 12.533
_cell_length_c 6.404
_cell_angle_alpha 90.0
_cell_angle_beta 114.4
_cell_angle_gamma 90.0
_cell_volume 877.405
_exptl_crystal_density_diffrn  3.617
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Na1x   0.5  0.0  0.0  0.625  0.02014
Mn1x   0.5  0.0  0.0  0.175  0.02014
Ca1x   0.5  0.0  0.0  0.125  0.02014
Mn1m   0.0  0.2599  0.25  0.95  0.0076
Mg1m   0.0  0.2599  0.25  0.025  0.0076
Li1m   0.0  0.2599  0.25  0.025  0.0076
Fe2m   0.2812  0.6525  0.3713  0.988  0.00633
Mg2m   0.2812  0.6525  0.3713  0.012  0.00633
P1   0.0  -0.2855  0.25  1.0  0.00747
P2   0.2424  -0.1089  0.1325  1.0  0.00874
O1   0.4533  0.7152  0.5342  1.0  0.0095
O2   0.0988  0.6375  0.2401  1.0  0.01545
O3   0.3272  0.6633  0.102  1.0  0.01292
O4   0.1213  0.3974  0.3119  1.0  0.01786
O5   0.2251  0.822  0.3172  1.0  0.01165
O6   0.3102  0.5021  0.3735  1.0  0.01697