data_ZrTlMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.21
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlMo2
_chemical_formula_sum   'Zr1 Tl1 Mo2'
_cell_volume   75.02
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.11  0.0  1.0
  Mo  Mo0  1  0.0  0.11  0.23  1.0
  Mo  Mo1  1  0.0  0.0  0.23  1.0

data_ZrTlMo2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.21
_cell_length_b   4.0
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrTlMo2
_chemical_formula_sum   'Zr1 Tl1 Mo2'
_cell_volume   75.02
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.11  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.23  1.0
  Mo  Mo3  1  0.11  0.0  0.23  1.0

Zr Tl Mo Mo
Zr Tl Mo Mo 0 1 o o o 2 3 o o o 