data_MgNiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   5.08
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   101.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiTe2
_chemical_formula_sum   'Mg1 Ni1 Te2'
_cell_volume   90.95
_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  0.62  0.0  0.27  1.0
  Ni  Ni1  1  0.73  0.54  0.13  1.0
  Te  Te2  1  0.56  0.0  0.38  1.0
  Te  Te3  1  0.7  0.54  0.94  1.0

data_MgNiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.57
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiTe2
_chemical_formula_sum   'Mg1 Ni1 Te2'
_cell_volume   90.95
_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  0.38  0.73  0.0  1.0
  Ni  Ni1  1  0.27  0.87  0.46  1.0
  Te  Te2  1  0.3  0.06  0.46  1.0
  Te  Te3  1  0.44  0.62  0.0  1.0

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