data_TlGaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.51
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   91.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaAs2
_chemical_formula_sum   'Tl1 Ga1 As2'
_cell_volume   96.44
_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
  Tl  Tl3  1  0.89  0.0  0.41  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.36  0.26  0.56  1.0
  As  As1  1  0.55  0.26  0.26  1.0

data_TlGaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.51
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   91.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaAs2
_chemical_formula_sum   'Tl1 Ga1 As2'
_cell_volume   96.44
_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
  Tl  Tl0  1  0.89  0.0  0.41  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.36  0.26  0.56  1.0
  As  As3  1  0.55  0.26  0.26  1.0

Tl Ga As As
Tl Ga As As 0 3 o o o 0 2 o o o 0 2 + o o 0 1 + o o 1 3 - o o 1 3 o o o 1 1 + o o 2 3 o o o 