data_Mn2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   143.13
_cell_angle_beta   143.13
_cell_angle_gamma   53.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2BrCl
_chemical_formula_sum   'Mn2 Br1 Cl1'
_cell_volume   77.6
_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  Mn2  1  0.9  0.0  0.69  1.0
  Mn  Mn3  1  0.0  0.0  0.37  1.0
  Br  Br0  1  0.0  0.9  0.69  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Mn2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   6.01
_cell_angle_alpha   108.44
_cell_angle_beta   108.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2BrCl
_chemical_formula_sum   'Mn2 Br1 Cl1'
_cell_volume   77.6
_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  0.31  0.0  0.21  1.0
  Mn  Mn1  1  0.63  0.0  0.63  1.0
  Br  Br2  1  0.21  0.9  0.21  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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