data_Zr2TlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   7.37
_cell_angle_alpha   104.32
_cell_angle_beta   104.32
_cell_angle_gamma   58.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlAs
_chemical_formula_sum   'Zr2 Tl1 As1'
_cell_volume   90.41
_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  Zr2  1  0.53  0.0  0.47  1.0
  Zr  Zr3  1  0.14  0.0  0.6  1.0
  Tl  Tl1  1  0.33  0.0  0.53  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Zr2TlAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.87
_cell_length_c   7.37
_cell_angle_alpha   104.32
_cell_angle_beta   90.0
_cell_angle_gamma   119.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TlAs
_chemical_formula_sum   'Zr2 Tl1 As1'
_cell_volume   90.41
_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  Zr0  1  0.0  0.47  0.53  1.0
  Zr  Zr1  1  0.0  0.86  0.4  1.0
  Tl  Tl2  1  0.0  0.67  0.47  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Zr Zr Tl As
Zr Zr Tl As 0 2 o o o 0 3 + o + 0 3 + o o 0 3 o o o 0 3 + - o 1 2 o o o 1 3 o + + 1 3 + o + 1 3 o o + 1 3 o o o 2 3 o + + 2 3 + o + 2 3 o o + 2 3 o o o 3 3 o + o 3 3 + - o 3 3 + o o 