data_[Th4Ga1As1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Ga  1.8100  1.3000  0.7600
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3172]
_cell_length_b [4.2880]
_cell_length_c [7.4071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Th4GaAsSe2]
_chemical_formula_sum '[Th4 Ga1 As1 Se2]'
_cell_volume [218.5686]
_cell_formula_units_Z [1]
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
[
  Th  Th0  2  0.2425  0.5000  0.2465  1
  Th  Th1  2  0.2430  0.0000  0.7487  1
  Ga  Ga2  1  0.0000  0.0000  0.0000  1
  As  As3  1  0.0000  0.5000  0.5000  1
  Se  Se4  1  0.5000  0.0000  0.5000  1
  Se  Se5  1  0.5000  0.5000  0.0000  1
]