data_ZrBeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   7.47
_cell_angle_alpha   103.92
_cell_angle_beta   103.92
_cell_angle_gamma   60.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeTe2
_chemical_formula_sum   'Zr1 Be1 Te2'
_cell_volume   87.08
_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  Zr3  1  0.2  0.0  0.59  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.38  0.0  0.56  1.0
  Te  Te2  1  0.01  0.0  0.62  1.0

data_ZrBeTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   7.47
_cell_angle_alpha   76.08
_cell_angle_beta   76.08
_cell_angle_gamma   60.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeTe2
_chemical_formula_sum   'Zr1 Be1 Te2'
_cell_volume   87.08
_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  0.8  0.0  0.59  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.62  0.0  0.56  1.0
  Te  Te3  1  0.99  0.0  0.62  1.0

Zr Be Te Te
Zr Be Te Te 0 3 o o o 0 2 o o o 0 1 o + + 0 1 + o + 0 1 o o + 1 3 o - - 1 3 - o - 1 3 o o - 1 1 o + o 1 1 + - o 1 1 + o o 1 2 - o - 1 2 o o - 1 2 o o o 