data_ZrTl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   132.09
_cell_angle_beta   132.09
_cell_angle_gamma   70.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Mo
_chemical_formula_sum   'Zr1 Tl2 Mo1'
_cell_volume   83.51
_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  Tl1  1  0.0  0.18  0.2  1.0
  Tl  Tl2  1  0.18  0.0  0.2  1.0
  Mo  Mo0  1  0.0  0.0  0.4  1.0

data_ZrTl2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   125.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTl2Mo
_chemical_formula_sum   'Zr2 Tl4 Mo2'
_cell_volume   167.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Tl  Tl1  4  0.39  0.41  0.98  1.0
  Mo  Mo2  2  0.1  0.5  0.6  1.0

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