data_[Tl10Ga4Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2110]
_cell_length_b [4.0904]
_cell_length_c [11.7276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl5Ga2Se5]
_chemical_formula_sum '[Tl10 Ga4 Se10]'
_cell_volume [720.9517]
_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
[
  Tl  Tl0  4  0.1516  0.5000  0.0897  1.0
  Tl  Tl1  4  0.2379  0.0000  0.6189  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Ga  Ga3  4  0.0390  0.0000  0.7954  1.0
  Se  Se4  4  0.1034  0.0000  0.3310  1.0
  Se  Se5  4  0.1356  0.5000  0.7818  1.0
  Se  Se6  2  0.0000  0.0000  0.0000  1.0
]