data_MgTe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   4.47
_cell_angle_alpha   104.51
_cell_angle_beta   104.51
_cell_angle_gamma   111.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe2Cl
_chemical_formula_sum   'Mg1 Te2 Cl1'
_cell_volume   108.48
_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  Mg1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.53  0.22  0.0  1.0
  Te  Te3  1  0.53  0.78  0.0  1.0
  Cl  Cl0  1  0.04  0.0  0.0  1.0

data_MgTe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   111.28
_cell_angle_beta   104.51
_cell_angle_gamma   104.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe2Cl
_chemical_formula_sum   'Mg1 Te2 Cl1'
_cell_volume   108.48
_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
  Te  Te1  1  0.0  0.53  0.22  1.0
  Te  Te2  1  0.0  0.53  0.78  1.0
  Cl  Cl3  1  0.0  0.04  0.0  1.0

Mg Te Te Cl
Mg Te Te Cl 0 3 o o o 0 1 o o o 0 2 - - o 1 3 o o o 1 2 o - o 2 3 + + o 