data_[Tl4Ga4Se10]
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 [12.5783]
_cell_length_b [4.7936]
_cell_length_c [9.3459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Ga2Se5]
_chemical_formula_sum '[Tl4 Ga4 Se10]'
_cell_volume [556.8272]
_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  0.1079  0.5000  0.3864  1
  Ga  Ga1  4  0.1691  0.0000  0.8633  1
  Se  Se2  4  0.1381  0.0000  0.6121  1
  Se  Se3  4  0.1496  0.5000  0.9845  1
  Se  Se4  2  0.0000  0.0000  0.0000  1
]