data_MgZrTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   4.1
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   106.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrTe2
_chemical_formula_sum   'Mg1 Zr1 Te2'
_cell_volume   105.36
_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  0.77  0.0  0.66  1.0
  Zr  Zr3  1  0.79  0.05  0.17  1.0
  Te  Te1  1  0.75  0.05  0.41  1.0
  Te  Te2  1  0.77  0.0  0.07  1.0

data_MgZrTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.1
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   106.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrTe2
_chemical_formula_sum   'Mg1 Zr1 Te2'
_cell_volume   105.36
_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  0.77  0.0  0.66  1.0
  Zr  Zr1  1  0.79  0.05  0.17  1.0
  Te  Te2  1  0.75  0.05  0.41  1.0
  Te  Te3  1  0.77  0.0  0.07  1.0

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