data_ZrTl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01
_cell_length_b   9.01
_cell_length_c   9.01
_cell_angle_alpha   24.08
_cell_angle_beta   24.08
_cell_angle_gamma   24.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2As
_chemical_formula_sum   'Zr1 Tl2 As1'
_cell_volume   106.9
_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  0.44  1.0
  Tl  Tl1  1  0.0  0.0  0.01  1.0
  Tl  Tl2  1  0.0  0.0  0.9  1.0
  As  As0  1  0.0  0.0  0.22  1.0

data_ZrTl2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.51
_cell_length_b   3.76
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   103.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTl2As
_chemical_formula_sum   'Zr2 Tl4 As2'
_cell_volume   213.81
_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  0.56  1.0
  Tl  Tl1  2  -0.0  0.0  0.99  1.0
  Tl  Tl2  2  0.0  0.0  0.1  1.0
  As  As3  2  -0.0  0.0  0.78  1.0

Zr Tl Tl As