data_MgTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   7.54
_cell_angle_alpha   147.48
_cell_angle_beta   147.48
_cell_angle_gamma   46.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe2Br
_chemical_formula_sum   'Mg1 Te2 Br1'
_cell_volume   123.51
_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  0.11  0.0  0.46  1.0
  Te  Te3  1  0.0  0.11  0.46  1.0
  Br  Br0  1  0.0  0.0  0.93  1.0

data_MgTe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   113.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTe2Br
_chemical_formula_sum   'Mg2 Te4 Br2'
_cell_volume   247.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Te  Te1  4  0.41  0.06  0.35  1.0
  Br  Br2  2  0.43  0.5  0.93  1.0

Mg Te Te Br