data_[Gd1Tl2As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.6659]
_cell_length_b [6.3400]
_cell_length_c [19.5388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [GdTl2As3]
_chemical_formula_sum '[Gd1 Tl2 As3]'
_cell_volume [577.9916]
_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
[
  Gd  Gd0  1  0.0000  0.0000  0.4724  1
  Tl  Tl1  1  0.0000  0.5000  0.5729  1
  Tl  Tl2  1  0.5000  0.0000  0.6168  1
  As  As3  2  0.5000  0.2820  0.4767  1
  As  As4  1  0.5000  0.0000  0.3845  1
]