data_TlGaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGaAs2
_chemical_formula_sum   'Tl1 Ga1 As2'
_cell_volume   95.89
_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  0.82  0.82  0.39  1.0
  Ga  Ga2  1  0.0  0.0  0.27  1.0
  As  As0  1  0.0  0.0  0.6  1.0
  As  As1  1  0.82  0.82  0.57  1.0

data_TlGaAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlGaAs2
_chemical_formula_sum   'Tl2 Ga2 As4'
_cell_volume   191.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.32  0.5  0.39  1.0
  Ga  Ga1  2  0.0  0.0  0.27  1.0
  As  As2  2  0.0  0.0  0.6  1.0
  As  As3  2  0.32  0.5  0.57  1.0

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