data_MgTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   149.29
_cell_angle_beta   140.29
_cell_angle_gamma   51.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe2Br
_chemical_formula_sum   'Mg1 Te2 Br1'
_cell_volume   111.74
_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  0.0  0.38  0.54  1.0
  Te  Te3  1  0.86  0.0  0.78  1.0
  Br  Br0  1  0.0  0.0  0.32  1.0

data_MgTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.76
_cell_length_c   7.01
_cell_angle_alpha   109.86
_cell_angle_beta   105.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe2Br
_chemical_formula_sum   'Mg1 Te2 Br1'
_cell_volume   111.74
_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  0.07  0.22  0.07  1.0
  Te  Te2  1  0.46  0.84  0.84  1.0
  Br  Br3  1  0.68  0.68  0.68  1.0

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