data_MgTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   6.05
_cell_angle_alpha   102.73
_cell_angle_beta   102.73
_cell_angle_gamma   31.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe2Br
_chemical_formula_sum   'Mg1 Te2 Br1'
_cell_volume   136.98
_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  0.02  0.0  0.34  1.0
  Te  Te2  1  0.32  0.0  0.62  1.0
  Te  Te3  1  0.46  0.0  0.32  1.0
  Br  Br0  1  0.82  0.0  0.43  1.0

data_MgTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   6.05
_cell_length_c   6.67
_cell_angle_alpha   102.73
_cell_angle_beta   105.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe2Br
_chemical_formula_sum   'Mg1 Te2 Br1'
_cell_volume   136.98
_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  0.34  0.02  1.0
  Te  Te1  1  0.0  0.32  0.46  1.0
  Te  Te2  1  0.0  0.62  0.32  1.0
  Br  Br3  1  0.0  0.43  0.82  1.0

Mg Te Te Br