data_TlMoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   6.89
_cell_angle_alpha   100.35
_cell_angle_beta   100.35
_cell_angle_gamma   44.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoAs2
_chemical_formula_sum   'Tl1 Mo1 As2'
_cell_volume   91.86
_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  0.39  0.0  0.38  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.08  0.0  0.71  1.0
  As  As1  1  0.71  0.0  0.04  1.0

data_TlMoAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.39
_cell_length_c   6.89
_cell_angle_alpha   100.35
_cell_angle_beta   90.0
_cell_angle_gamma   112.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMoAs2
_chemical_formula_sum   'Tl1 Mo1 As2'
_cell_volume   91.86
_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  0.61  0.62  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.0  0.29  0.96  1.0
  As  As3  1  0.0  0.92  0.29  1.0

Tl Mo As As