data_Zn2TeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2TeAs
_chemical_formula_sum   'Zn2 Te1 As1'
_cell_volume   92.9
_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
  Zn  Zn2  1  0.0  0.0  0.07  1.0
  Zn  Zn3  1  0.83  0.83  0.92  1.0
  Te  Te1  1  0.83  0.83  0.86  1.0
  As  As0  1  0.0  0.0  0.54  1.0

data_Zn2TeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2TeAs
_chemical_formula_sum   'Zn4 Te2 As2'
_cell_volume   185.81
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zn  Zn0  2  0.0  0.0  0.07  1.0
  Zn  Zn1  2  0.33  0.5  0.92  1.0
  Te  Te2  2  0.33  0.5  0.86  1.0
  As  As3  2  0.0  0.0  0.54  1.0

Zn Zn Te As
Zn Zn Te As 0 1 - - - 1 2 o o o 1 3 + + o 2 3 + + o 