data_MgMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   137.41
_cell_angle_beta   137.41
_cell_angle_gamma   61.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMn2Br
_chemical_formula_sum   'Mg1 Mn2 Br1'
_cell_volume   74.58
_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
  Mn  Mn2  1  0.99  0.0  0.35  1.0
  Mn  Mn3  1  0.0  0.0  0.7  1.0
  Br  Br0  1  0.0  0.99  0.35  1.0

data_MgMn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   120.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgMn2Br
_chemical_formula_sum   'Mg2 Mn4 Br2'
_cell_volume   149.16
_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
  Mn  Mn1  2  0.14  0.5  0.64  1.0
  Mn  Mn2  2  0.3  0.0  0.3  1.0
  Br  Br3  2  0.14  0.5  0.64  1.0

Mg Mn Mn Br
Mg Mn Mn Br 0 1 - o o 0 3 o - o 0 2 o o - 1 3 + - o 1 2 + o o 2 3 o - o 