data_[Tm12Mg2P4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Mg  1.3100  1.5000  0.8600
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5485]
_cell_length_b [3.9764]
_cell_length_c [8.2337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6MgP2Se3]
_chemical_formula_sum '[Tm12 Mg2 P4 Se6]'
_cell_volume [562.5461]
_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
[
  Tm  Tm0  4  0.0099  0.0000  0.2727  1
  Tm  Tm1  4  0.1724  0.5000  0.5744  1
  Tm  Tm2  4  0.1748  0.5000  0.1130  1
  Mg  Mg3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1695  0.0000  0.3413  1
  Se  Se5  4  0.1629  0.0000  0.8360  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]