data_Zr2BTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   3.56
_cell_angle_alpha   92.66
_cell_angle_beta   92.66
_cell_angle_gamma   34.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BTe
_chemical_formula_sum   'Zr2 B1 Te1'
_cell_volume   78.12
_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
  Zr  Zr2  1  0.87  0.0  0.17  1.0
  Zr  Zr3  1  0.58  0.0  0.29  1.0
  B  B0  1  0.86  0.0  0.42  1.0
  Te  Te1  1  0.21  0.0  0.01  1.0

data_Zr2BTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.67
_cell_length_c   6.26
_cell_angle_alpha   107.06
_cell_angle_beta   92.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BTe
_chemical_formula_sum   'Zr2 B1 Te1'
_cell_volume   78.12
_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
  Zr  Zr0  1  0.71  0.0  0.42  1.0
  Zr  Zr1  1  0.83  0.0  0.13  1.0
  B  B2  1  0.58  0.0  0.14  1.0
  Te  Te3  1  0.99  0.0  0.79  1.0

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