data_global
_chemical_name_mineral 'Groatite'
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
'Ball N A'
'Ramik R A'
'Roberts A C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 47 
_journal_year 2009
_journal_page_first 1225
_journal_page_last 1235
_publ_section_title
;
 Groatite, NaCaMn2(PO4)[PO3(OH)]2, a new mineral species of the alluaudite group
 from the Tanco Pegmatite, Bernic Lake, Manitoba, Canada: Description and
 crystal structure
;
_database_code_amcsd 0006298
_chemical_compound_source 'Tanco Pegmatite, Bernic Lake, Manitoba, Canada'
_chemical_formula_sum 'Na Ca Mn2 P3 O12 H2'
_cell_length_a 12.5435
_cell_length_b 12.4324
_cell_length_c 6.7121
_cell_angle_alpha 90
_cell_angle_beta 115.332
_cell_angle_gamma 90
_cell_volume 946.075
_exptl_crystal_density_diffrn      3.229
_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_U_iso_or_equiv
NaA2   0.00000  -0.04390   0.25000   0.02840
CaM1   0.00000   0.28883   0.25000   0.01190
MnM2   0.28243   0.66313   0.36073   0.01008
PT1   0.00000   0.68999   0.25000   0.00850
PT2   0.21416   0.89604   0.11515   0.00890
O1   0.45480   0.73840   0.54390   0.01190
O2   0.09800   0.61760   0.23990   0.01360
O3   0.34030   0.66830   0.09860   0.01290
O-h4   0.15280   0.42200   0.34010   0.01440
O5   0.21780   0.82890   0.30810   0.01150
O6   0.35010   0.50200   0.40420   0.01270
H   0.12800   0.49700   0.30500   0.07000
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
NaA2 0.01960 0.04550 0.01520 0.00000 0.00290 0.00000
CaM1 0.01160 0.00980 0.01550 0.00000 0.00700 0.00000
MnM2 0.01110 0.00800 0.01120 0.00010 0.00490 0.00020
PT1 0.00900 0.00780 0.00810 0.00000 0.00310 0.00000
PT2 0.01040 0.00700 0.00910 0.00000 0.00410 0.00000
O1 0.01170 0.01320 0.00940 0.00020 0.00320 -0.00190
O2 0.01110 0.00940 0.01980 0.00060 0.00620 -0.00090
O3 0.01610 0.01170 0.01140 -0.00180 0.00640 -0.00030
O-h4 0.01210 0.00850 0.02260 0.00230 0.00740 0.00110
O5 0.01050 0.01150 0.01100 0.00100 0.00320 0.00050
O6 0.01200 0.00930 0.01630 -0.00060 0.00570 0.00200