data_TlSiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   132.17
_cell_angle_beta   132.17
_cell_angle_gamma   69.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSiAs2
_chemical_formula_sum   'Tl1 Si1 As2'
_cell_volume   87.13
_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  0.0  0.0  0.46  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.21  0.23  1.0
  As  As1  1  0.21  0.0  0.23  1.0

data_TlSiAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   124.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlSiAs2
_chemical_formula_sum   'Tl2 Si2 As4'
_cell_volume   174.25
_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  0.04  0.5  0.54  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  As  As2  4  0.37  0.4  0.98  1.0

Tl Si As As