data_Mn2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   150.37
_cell_angle_beta   143.89
_cell_angle_gamma   47.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2TeBr
_chemical_formula_sum   'Mn2 Te1 Br1'
_cell_volume   88.22
_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
  Mn  Mn1  1  0.72  0.0  0.53  1.0
  Mn  Mn2  1  0.0  0.0  0.85  1.0
  Te  Te3  1  0.72  0.0  0.91  1.0
  Br  Br0  1  0.0  0.0  0.18  1.0

data_Mn2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.17
_cell_length_c   6.72
_cell_angle_alpha   108.05
_cell_angle_beta   104.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2TeBr
_chemical_formula_sum   'Mn2 Te1 Br1'
_cell_volume   88.22
_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
  Mn  Mn0  1  0.0  0.53  0.81  1.0
  Mn  Mn1  1  0.0  0.85  0.85  1.0
  Te  Te2  1  0.0  0.91  0.19  1.0
  Br  Br3  1  0.0  0.18  0.18  1.0

Mn Mn Te Br
Mn Mn Te Br 0 1 + o o 2 3 + o + 