data_global
_chemical_name_mineral 'Johntomaite'
loop_
_publ_author_name
'Kolitsch U'
'Pring A'
'Tiekink E R T'
_journal_name_full 'Mineralogy and Petrology'
_journal_volume 70 
_journal_year 2000
_journal_page_first 1
_journal_page_last 14
_publ_section_title
;
 Johntomaite, a new member of the bjarebyite group of barium phosphates:
 description and structure refinement
;
_database_code_amcsd 0014643
_chemical_compound_source 'Spring Creek copper mine, southern Flinders Ranges, South Australia'
_chemical_formula_sum 'Ba Fe3.7 Ca.3 P3 O15 H3'
_cell_length_a 9.200
_cell_length_b 12.369
_cell_length_c 5.003
_cell_angle_alpha 90
_cell_angle_beta 100.21
_cell_angle_gamma 90
_cell_volume 560.300
_exptl_crystal_density_diffrn      4.101
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-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
Ba   0.54487   0.75000   0.73958   1.00000   0.01170
Fe1   0.29720  -0.10945   0.20860   0.85000   0.01140
Ca   0.29720  -0.10945   0.20860   0.15000   0.01140
Fe2   0.09465   0.39959   0.13620   1.00000   0.00850
P1   0.16020   0.75000   0.68090   1.00000   0.00760
P2   0.33800   0.44172   0.71170   1.00000   0.00800
O1   0.27550   0.75000   0.94100   1.00000   0.02200
O2   0.24000   0.75000   0.43800   1.00000   0.00950
O3   0.06260   0.64900   0.67420   1.00000   0.01310
O4   0.37150   0.55290   0.61100   1.00000   0.01480
O5   0.26790   0.45510   0.97450   1.00000   0.01370
O6   0.23060   0.38160   0.49130   1.00000   0.01480
O7   0.47440   0.37020   0.79000   1.00000   0.01190
O-H8   0.13340   0.25000   0.00100   1.00000   0.01300
O-H9   0.06220   0.56030   0.19300   1.00000   0.00970
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
Ba 0.00960 0.01630 0.00930 0.00000 0.00210 0.00000
Fe1 0.00900 0.01230 0.01280 0.00080 0.00220 0.00013
Ca 0.00900 0.01230 0.01280 0.00080 0.00220 0.00013
Fe2 0.00810 0.01060 0.00740 0.00000 0.00260 -0.00010
P1 0.00640 0.01220 0.00460 0.00000 0.00200 0.00000
P2 0.00730 0.01210 0.00480 0.00040 0.00120 0.00040