data_TlAs2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   6.56
_cell_angle_alpha   104.31
_cell_angle_beta   104.31
_cell_angle_gamma   42.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs2Rh
_chemical_formula_sum   'Tl1 As2 Rh1'
_cell_volume   85.44
_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  0.17  0.0  0.62  1.0
  As  As0  1  0.51  0.0  0.99  1.0
  As  As1  1  0.53  0.0  0.26  1.0
  Rh  Rh2  1  0.99  0.0  0.96  1.0

data_TlAs2Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.49
_cell_length_c   6.56
_cell_angle_alpha   104.31
_cell_angle_beta   90.0
_cell_angle_gamma   111.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs2Rh
_chemical_formula_sum   'Tl1 As2 Rh1'
_cell_volume   85.44
_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  0.0  0.83  0.38  1.0
  As  As1  1  0.0  0.47  0.74  1.0
  As  As2  1  0.0  0.49  0.01  1.0
  Rh  Rh3  1  0.0  0.01  0.04  1.0

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