data_[Mn6Te6Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [20.3835]
_cell_length_b [8.2894]
_cell_length_c [7.2749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Mn3Te3Se]
_chemical_formula_sum '[Mn6 Te6 Se2]'
_cell_volume [1229.2131]
_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  0.4237  0.3613  0.4906  1
  Mn  Mn1  2  0.5000  0.3750  0.8427  1
  Te  Te2  4  0.3679  0.3936  0.8233  1
  Te  Te3  2  0.5000  0.2949  0.1990  1
  Se  Se4  2  0.5000  0.1572  0.6153  1
]