data_CaTlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89
_cell_length_b   7.89
_cell_length_c   3.99
_cell_angle_alpha   103.47
_cell_angle_beta   103.47
_cell_angle_gamma   29.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlAs2
_chemical_formula_sum   'Ca1 Tl1 As2'
_cell_volume   118.84
_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
  Ca  Ca2  1  0.36  0.0  0.71  1.0
  Tl  Tl3  1  0.06  0.0  0.87  1.0
  As  As0  1  0.09  0.0  0.85  1.0
  As  As1  1  0.96  0.0  0.25  1.0

data_CaTlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.03
_cell_length_c   7.89
_cell_angle_alpha   104.79
_cell_angle_beta   103.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlAs2
_chemical_formula_sum   'Ca1 Tl1 As2'
_cell_volume   118.84
_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
  Ca  Ca0  1  0.29  0.0  0.64  1.0
  Tl  Tl1  1  0.13  0.0  0.94  1.0
  As  As2  1  0.15  0.0  0.91  1.0
  As  As3  1  0.75  0.0  0.04  1.0

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