data_global
_chemical_name_mineral 'Heterosite'
loop_
_publ_author_name
'Eventoff W'
'Martin R'
'Peacor D R'
_journal_name_full 'American Mineralogist'
_journal_volume 57
_journal_year 1972
_journal_page_first 45
_journal_page_last 51
_publ_section_title
;
 The crystal structure of heterosite
;
_database_code_amcsd 269
_chemical_compound_source 'Fletcher Quarry, North Groton, New Hampshire, USA'
_chemical_formula_sum '(Fe.65 Mn.35) P O4'
_cell_length_a 5.83
_cell_length_b 9.79
_cell_length_c 4.769
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 272.194
_exptl_crystal_density_diffrn  3.673
_symmetry_space_group_name_H-M 'P m n b'
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
Fe   0.25  0.277  0.9449  0.65
Mn   0.25  0.277  0.9449  0.35
P   0.25  0.0935  0.3983  1.0
O1   0.25  0.1176  0.7131  1.0
O2   0.25  0.4417  0.1614  1.0
O3   0.0461  0.1684  0.2513  1.0
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
Fe   0.00603  0.00388  0.00542  0.0  0.0  -0.00166
Mn   0.00603  0.00388  0.00542  0.0  0.0  -0.00166
P   0.00654  0.00437  0.0023  0.0  0.0  0.00024
O1   0.0124  0.00971  0.0083  0.0  0.0  0.00355
O2   0.01171  0.01262  0.0053  0.0  0.0  0.00426
O3   0.00844  0.00923  0.00461  0.00289  -0.00056  -0.00071