data_TlAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   98.53
_cell_angle_beta   98.53
_cell_angle_gamma   134.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs4
_chemical_formula_sum   'Tl1 As4'
_cell_volume   134.11
_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  Tl4  1  0.0  0.0  0.0  1.0
  As  As0  1  0.19  0.03  0.0  1.0
  As  As1  1  0.03  0.5  0.0  1.0
  As  As2  1  0.65  0.81  0.27  1.0
  As  As3  1  0.81  0.35  0.27  1.0

data_TlAs4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   81.47
_cell_angle_beta   67.35
_cell_angle_gamma   67.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs4
_chemical_formula_sum   'Tl1 As4'
_cell_volume   134.11
_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  0.0  0.0  0.0  1.0
  As  As1  1  0.03  -0.0  0.16  1.0
  As  As2  1  0.08  0.27  0.47  1.0
  As  As3  1  0.5  -0.0  0.53  1.0
  As  As4  1  0.55  0.27  0.84  1.0

Tl As As As As
Tl As As As As 0 1 o o o 0 3 - - o 1 2 o - o 2 4 - o o 2 3 o o o 3 4 o + o 