data_[Mn4Cr4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6381]
_cell_length_b [3.6381]
_cell_length_c [19.2412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MnCrSe]
_chemical_formula_sum '[Mn4 Cr4 Se4]'
_cell_volume [220.5547]
_cell_formula_units_Z [4]
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
[
  Mn  Mn0  2  0.3333  0.6667  0.8284  1
  Mn  Mn1  2  0.3333  0.6667  0.9605  1
  Cr  Cr2  2  0.3333  0.6667  0.1047  1
  Cr  Cr3  2  0.3333  0.6667  0.6562  1
  Se  Se4  2  0.3333  0.6667  0.2429  1
  Se  Se5  2  0.3333  0.6667  0.4130  1
]