data_[Ca4Mn2Fe2Se4O4]
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 [13.5710]
_cell_length_b [3.8804]
_cell_length_c [6.0164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2MnFe(SeO)2]
_chemical_formula_sum '[Ca4 Mn2 Fe2 Se4 O4]'
_cell_volume [316.8177]
_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  0.1652  0.5000  0.5073  1
  Ca  Ca1  2  0.3345  0.0000  0.0094  1
  Mn  Mn2  2  0.4508  0.5000  0.6328  1
  Fe  Fe3  2  0.0494  0.0000  0.1368  1
  Se  Se4  2  0.1599  0.5000  0.0003  1
  Se  Se5  2  0.3367  0.0000  0.5007  1
  O  O6  2  0.0768  0.0000  0.4594  1
  O  O7  2  0.4267  0.5000  0.9682  1
]