data_[Ca2Mn4Fe2Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.3795]
_cell_length_b [3.7213]
_cell_length_c [6.0061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaMn2Fe(SeO)2]
_chemical_formula_sum '[Ca2 Mn4 Fe2 Se4 O4]'
_cell_volume [298.9218]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ca  Ca0  2  0.1694  0.5000  0.4909  1
  Mn  Mn1  2  0.0466  0.0000  0.8644  1
  Mn  Mn2  2  0.4455  0.5000  0.3634  1
  Fe  Fe3  2  0.3363  0.0000  0.9715  1
  Se  Se4  2  0.1738  0.5000  0.0024  1
  Se  Se5  2  0.3404  0.0000  0.5336  1
  O  O6  2  0.0756  0.0000  0.5337  1
  O  O7  2  0.4124  0.5000  0.0254  1
]