data_[Zr16Mn8Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1098]
_cell_length_b [11.1098]
_cell_length_c [11.1098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zr2MnSe4]
_chemical_formula_sum '[Zr16 Mn8 Se32]'
_cell_volume [1371.2523]
_cell_formula_units_Z [8]
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
[
  Zr  Zr0  16  0.1250  0.1250  0.1250  1
  Mn  Mn1  8  0.0000  0.0000  0.5000  1
  Se  Se2  32  0.1218  0.1218  0.8782  1
]