data_Mg2ZrTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   5.24
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrTe
_chemical_formula_sum   'Mg2 Zr1 Te1'
_cell_volume   93.92
_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
  Mg  Mg0  1  0.89  0.62  0.76  1.0
  Mg  Mg1  1  0.18  0.0  0.46  1.0
  Zr  Zr3  1  0.89  0.0  0.49  1.0
  Te  Te2  1  0.68  0.62  0.75  1.0

data_Mg2ZrTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.24
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrTe
_chemical_formula_sum   'Mg2 Zr1 Te1'
_cell_volume   93.92
_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
  Mg  Mg0  1  0.18  0.0  0.46  1.0
  Mg  Mg1  1  0.89  0.62  0.76  1.0
  Zr  Zr2  1  0.89  0.0  0.49  1.0
  Te  Te3  1  0.68  0.62  0.75  1.0

Mg Mg Zr Te
Mg Mg Zr Te 0 3 o o o 1 2 - o o 