data_CdTeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   5.65
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   102.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTeAs2
_chemical_formula_sum   'Cd1 Te1 As2'
_cell_volume   100.12
_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
  Cd  Cd2  1  0.47  0.0  0.17  1.0
  Te  Te3  1  0.59  0.82  0.0  1.0
  As  As0  1  0.03  0.0  0.78  1.0
  As  As1  1  0.91  0.82  0.84  1.0

data_CdTeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.65
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   102.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTeAs2
_chemical_formula_sum   'Cd1 Te1 As2'
_cell_volume   100.12
_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
  Cd  Cd0  1  0.47  0.0  0.17  1.0
  Te  Te1  1  0.59  0.82  0.0  1.0
  As  As2  1  0.03  0.0  0.78  1.0
  As  As3  1  0.91  0.82  0.84  1.0

Cd Te As As
Cd Te As As 0 1 o - o 1 3 o o - 2 3 - - o 