data_MgZr2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   3.5
_cell_angle_alpha   91.77
_cell_angle_beta   91.77
_cell_angle_gamma   105.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Te
_chemical_formula_sum   'Mg1 Zr2 Te1'
_cell_volume   89.52
_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  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.47  0.05  0.75  1.0
  Zr  Zr3  1  0.47  0.95  0.75  1.0
  Te  Te1  1  0.12  0.0  0.0  1.0

data_MgZr2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   105.38
_cell_angle_beta   91.77
_cell_angle_gamma   91.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Te
_chemical_formula_sum   'Mg1 Zr2 Te1'
_cell_volume   89.52
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.75  0.47  0.05  1.0
  Zr  Zr2  1  0.75  0.47  0.95  1.0
  Te  Te3  1  -0.0  0.12  0.0  1.0

Mg Zr Zr Te