data_TlRh2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   5.54
_cell_angle_alpha   99.28
_cell_angle_beta   99.28
_cell_angle_gamma   39.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRh2Se
_chemical_formula_sum   'Tl1 Rh2 Se1'
_cell_volume   76.37
_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  0.41  0.0  0.15  1.0
  Rh  Rh0  1  0.86  0.0  0.27  1.0
  Rh  Rh1  1  0.47  0.0  0.74  1.0
  Se  Se2  1  0.99  0.0  0.47  1.0

data_TlRh2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.69
_cell_length_c   5.54
_cell_angle_alpha   99.28
_cell_angle_beta   90.0
_cell_angle_gamma   109.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRh2Se
_chemical_formula_sum   'Tl1 Rh2 Se1'
_cell_volume   76.37
_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  0.59  0.85  1.0
  Rh  Rh1  1  0.0  0.14  0.73  1.0
  Rh  Rh2  1  0.0  0.53  0.26  1.0
  Se  Se3  1  0.0  0.01  0.53  1.0

Tl Rh Rh Se
Tl Rh Rh Se 0 2 o o - 0 1 o o o 1 3 o o o 2 3 - o o 