data_Tl2CrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.1
_cell_angle_alpha   116.38
_cell_angle_beta   116.38
_cell_angle_gamma   37.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrAs
_chemical_formula_sum   'Tl2 Cr1 As1'
_cell_volume   85.96
_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
  Tl  Tl2  1  0.25  0.0  0.06  1.0
  Tl  Tl3  1  0.97  0.0  0.44  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.11  0.0  0.25  1.0

data_Tl2CrAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.1
_cell_length_c   5.6
_cell_angle_alpha   116.38
_cell_angle_beta   108.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrAs
_chemical_formula_sum   'Tl2 Cr1 As1'
_cell_volume   85.96
_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
  Tl  Tl0  1  0.0  0.06  0.25  1.0
  Tl  Tl1  1  0.0  0.44  0.97  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.25  0.11  1.0

Tl Tl Cr As
Tl Tl Cr As 0 3 o o o 0 2 o o o 1 3 + o o 2 3 o o o 