data_Zr2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22
_cell_length_b   8.22
_cell_length_c   8.22
_cell_angle_alpha   25.45
_cell_angle_beta   25.45
_cell_angle_gamma   25.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TeSe
_chemical_formula_sum   'Zr2 Te1 Se1'
_cell_volume   90.14
_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
  Zr  Zr2  1  0.0  0.0  0.71  1.0
  Zr  Zr3  1  0.0  0.0  0.13  1.0
  Te  Te1  1  0.0  0.0  0.92  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Zr2TeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.27
_cell_length_b   3.62
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   104.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2TeSe
_chemical_formula_sum   'Zr4 Te2 Se2'
_cell_volume   180.27
_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
  Zr  Zr0  2  0.0  0.0  0.29  1.0
  Zr  Zr1  2  0.0  0.0  0.87  1.0
  Te  Te2  2  0.0  0.0  0.08  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Zr Zr Te Se
Zr Zr Te Se 0 2 o o o 1 3 o o o 2 3 o o + 