data_BeTlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   3.64
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   108.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlAs2
_chemical_formula_sum   'Be1 Tl1 As2'
_cell_volume   90.1
_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  Be2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.4  0.0  0.71  1.0
  As  As0  1  0.34  0.82  0.69  1.0
  As  As1  1  0.45  0.82  0.72  1.0

data_BeTlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.58
_cell_length_c   5.7
_cell_angle_alpha   108.22
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTlAs2
_chemical_formula_sum   'Be1 Tl1 As2'
_cell_volume   90.1
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.6  0.29  1.0
  As  As2  1  0.18  0.55  0.28  1.0
  As  As3  1  0.18  0.66  0.31  1.0

Be Tl As As
Be Tl As As 0 3 - - - 0 3 o - - 0 2 - - - 0 2 o - - 0 1 - o - 0 1 o o - 1 2 o - o 1 3 o - o 2 3 o o o 