data_[Ba2Sr1Tl1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.8897]
_cell_length_b [4.6029]
_cell_length_c [7.9784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba2SrTlSe4]
_chemical_formula_sum '[Ba2 Sr1 Tl1 Se4]'
_cell_volume [272.4189]
_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
[
  Ba  Ba0  1  0.5000  0.0000  0.5000  1
  Ba  Ba1  1  0.5000  0.5000  0.0000  1
  Sr  Sr2  1  0.0000  0.0000  0.0000  1
  Tl  Tl3  1  0.0000  0.5000  0.5000  1
  Se  Se4  2  0.2366  0.0000  0.7477  1
  Se  Se5  2  0.2378  0.5000  0.2422  1
]