data_[Mn4V2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5307]
_cell_length_b [4.5169]
_cell_length_c [8.3065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2VSe6]
_chemical_formula_sum '[Mn4 V2 Se12]'
_cell_volume [392.6172]
_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
[
  Mn  Mn0  4  0.1893  0.0000  0.1205  1
  V  V1  2  0.0000  0.0000  0.5000  1
  Se  Se2  4  0.0155  0.0000  0.2140  1
  Se  Se3  4  0.1470  0.5000  0.5855  1
  Se  Se4  4  0.1540  0.5000  0.0078  1
]