data_MnZn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   6.36
_cell_angle_alpha   99.05
_cell_angle_beta   99.05
_cell_angle_gamma   43.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Br
_chemical_formula_sum   'Mn1 Zn2 Br1'
_cell_volume   90.12
_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  0.42  0.0  0.01  1.0
  Zn  Zn2  1  0.38  0.0  0.02  1.0
  Zn  Zn3  1  0.78  0.0  0.43  1.0
  Br  Br0  1  0.57  0.0  0.94  1.0

data_MnZn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.58
_cell_length_c   6.36
_cell_angle_alpha   99.05
_cell_angle_beta   90.0
_cell_angle_gamma   111.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Br
_chemical_formula_sum   'Mn1 Zn2 Br1'
_cell_volume   90.12
_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  0.58  0.99  1.0
  Zn  Zn1  1  0.0  0.22  0.57  1.0
  Zn  Zn2  1  0.0  0.62  0.98  1.0
  Br  Br3  1  0.0  0.43  0.06  1.0

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