data_ZrTl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   144.52
_cell_angle_beta   132.1
_cell_angle_gamma   61.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Cr
_chemical_formula_sum   'Zr1 Tl2 Cr1'
_cell_volume   89.77
_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  0.42  0.15  1.0
  Tl  Tl1  1  0.0  0.42  0.04  1.0
  Tl  Tl2  1  0.0  0.0  0.59  1.0
  Cr  Cr0  1  0.0  0.0  0.6  1.0

data_ZrTl2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.83
_cell_length_c   5.95
_cell_angle_alpha   113.95
_cell_angle_beta   107.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Cr
_chemical_formula_sum   'Zr1 Tl2 Cr1'
_cell_volume   89.77
_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  0.85  0.26  0.26  1.0
  Tl  Tl1  1  0.41  0.41  0.41  1.0
  Tl  Tl2  1  0.96  0.38  0.38  1.0
  Cr  Cr3  1  0.4  0.4  0.4  1.0

Zr Tl Tl Cr
Zr Tl Tl Cr 0 1 o o o 2 3 o o o 