data_Cd2TeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2TeAs
_chemical_formula_sum   'Cd2 Te1 As1'
_cell_volume   98.15
_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  Cd1  1  0.52  0.03  0.99  1.0
  Cd  Cd2  1  0.52  0.97  0.99  1.0
  Te  Te3  1  0.04  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Cd2TeAs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.07
_cell_length_b   3.98
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   106.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cd2TeAs
_chemical_formula_sum   'Cd2 Te1 As1'
_cell_volume   98.15
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.52  0.0  0.97  1.0
  Cd  Cd1  1  0.52  0.0  0.03  1.0
  Te  Te2  1  0.04  0.0  0.0  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Cd Cd Te As