data_global
_chemical_name_mineral 'Fersmite'
loop_
_publ_author_name
'Cummings J P'
'Simonsen S H'
_journal_name_full 'American Mineralogist'
_journal_volume 55
_journal_year 1970
_journal_page_first 90
_journal_page_last 97
_publ_section_title
;
 The crystal structure of calcium niobate (CaNb2O6)
;
_database_code_amcsd 196
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Nb2 O6'
_cell_length_a 14.926
_cell_length_b 5.752
_cell_length_c 5.204
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 446.786
_exptl_crystal_density_diffrn  4.785
_symmetry_space_group_name_H-M 'P b c n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-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_U_iso_or_equiv
Ca   0.0  0.2244  0.75  2.0
Nb   0.1653  0.3166  0.2987  2.0
O1   0.0893  0.0997  0.404  0.01898
O2   0.1003  0.428  0.0056  0.02334
O3   0.2576  0.1351  0.1266  0.00587
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
Ca   0.00542  0.00394  0.00388  0.0  -0.00134  0.0
Nb   0.00023  0.00164  0.00455  0.00017  0.00043  0.00045