data_Mg2MnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.24
_cell_angle_alpha   110.25
_cell_angle_beta   110.25
_cell_angle_gamma   33.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnBr
_chemical_formula_sum   'Mg2 Mn1 Br1'
_cell_volume   87.83
_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  0.05  0.0  0.74  1.0
  Mg  Mg2  1  0.93  0.0  0.55  1.0
  Mn  Mn3  1  0.81  0.0  0.16  1.0
  Br  Br0  1  0.78  0.0  0.76  1.0

data_Mg2MnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.24
_cell_length_c   5.7
_cell_angle_alpha   110.25
_cell_angle_beta   106.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnBr
_chemical_formula_sum   'Mg2 Mn1 Br1'
_cell_volume   87.83
_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  0.55  0.93  1.0
  Mg  Mg1  1  0.0  0.74  0.05  1.0
  Mn  Mn2  1  0.0  0.16  0.81  1.0
  Br  Br3  1  0.0  0.76  0.78  1.0

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