data_[K6Tm4Mg2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tm  1.2500  1.7500  1.0950
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1047]
_cell_length_b [12.3089]
_cell_length_c [8.1003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Tm2MgSe6]
_chemical_formula_sum '[K6 Tm4 Mg2 Se12]'
_cell_volume [677.3833]
_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
[
  K  K0  4  0.0000  0.1671  0.5000  1
  K  K1  2  0.0000  0.5000  0.5000  1
  Tm  Tm2  4  0.0000  0.3334  0.0000  1
  Mg  Mg3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2323  0.1653  0.2013  1
  Se  Se5  4  0.2366  0.5000  0.2016  1
]