data_[Be1Tl2As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.3709]
_cell_length_b [3.7878]
_cell_length_c [5.8802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BeTl2As]
_chemical_formula_sum '[Be1 Tl2 As1]'
_cell_volume [90.9947]
_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
[
  Be  Be0  1  0.5000  0.5000  0.0000  1
  Tl  Tl1  2  0.3037  0.0000  0.2333  1
  As  As2  1  0.0000  0.5000  0.5000  1
]