data_Sc2TlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.62
_cell_angle_alpha   99.88
_cell_angle_beta   99.88
_cell_angle_gamma   35.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlMo
_chemical_formula_sum   'Sc2 Tl1 Mo1'
_cell_volume   83.2
_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
  Sc  Sc1  1  0.71  0.0  0.22  1.0
  Sc  Sc2  1  0.95  0.0  0.32  1.0
  Tl  Tl3  1  0.33  0.0  0.77  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_Sc2TlMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.08
_cell_length_c   5.62
_cell_angle_alpha   99.88
_cell_angle_beta   90.0
_cell_angle_gamma   107.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlMo
_chemical_formula_sum   'Sc2 Tl1 Mo1'
_cell_volume   83.2
_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
  Sc  Sc0  1  0.0  0.05  0.68  1.0
  Sc  Sc1  1  0.0  0.29  0.78  1.0
  Tl  Tl2  1  0.0  0.67  0.23  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Sc Sc Tl Mo