data_global
_chemical_name_mineral 'Marokite'
loop_
_publ_author_name
'Ling C D'
'Neumeier J J'
'Argyriou D N'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 160 
_journal_year 2001
_journal_page_first 167
_journal_page_last 173
_publ_section_title
;
 Observation of antiferromagnetism in marokite CaMn2O4
 Sample: T = 300 K
;
_database_code_amcsd 0014005
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Mn2 O4'
_cell_length_a 3.15886
_cell_length_b 9.9958
_cell_length_c 9.6776
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 305.573
_exptl_crystal_density_diffrn      4.651
_symmetry_space_group_name_H-M 'P b c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,1/2+y,z'
  'x,1/2-y,-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.68130   0.35230   0.25000
Mn   0.20770   0.11180   0.06840
O1   0.58930   0.25000   0.00000
O2   0.19160   0.18400   0.25000
O3   0.19910   0.47310   0.10790
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 0.00610 0.01300 0.00900 0.00060 0.00000 0.00000
Mn 0.00760 0.00010 0.00260 0.00000 0.00030 -0.00080
O1 0.00790 0.00240 0.00820 0.00000 0.00000 0.00090
O2 0.00880 0.00570 0.00180 0.00050 0.00000 0.00000
O3 0.00390 0.00410 0.00510 0.00190 -0.00014 0.00030