data_Tl2CrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   4.87
_cell_angle_alpha   112.23
_cell_angle_beta   112.23
_cell_angle_gamma   32.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrAs
_chemical_formula_sum   'Tl2 Cr1 As1'
_cell_volume   99.72
_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  0.12  0.0  0.37  1.0
  Tl  Tl3  1  0.88  0.0  0.14  1.0
  Cr  Cr1  1  0.23  0.0  0.13  1.0
  As  As0  1  0.83  0.0  0.55  1.0

data_Tl2CrAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.87
_cell_length_c   6.43
_cell_angle_alpha   112.23
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CrAs
_chemical_formula_sum   'Tl2 Cr1 As1'
_cell_volume   99.72
_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  0.14  0.88  1.0
  Tl  Tl1  1  0.0  0.37  0.12  1.0
  Cr  Cr2  1  0.0  0.13  0.23  1.0
  As  As3  1  0.0  0.55  0.83  1.0

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