data_MnZn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.7
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Br
_chemical_formula_sum   'Mn1 Zn2 Br1'
_cell_volume   91.52
_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  0.88  0.0  0.3  1.0
  Zn  Zn2  1  0.77  0.85  0.93  1.0
  Zn  Zn3  1  0.88  0.0  0.08  1.0
  Br  Br0  1  0.69  0.85  0.03  1.0

data_MnZn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.79
_cell_length_c   6.54
_cell_angle_alpha   90.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Br
_chemical_formula_sum   'Mn1 Zn2 Br1'
_cell_volume   91.52
_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  0.12  0.7  1.0
  Zn  Zn1  1  0.0  0.12  0.92  1.0
  Zn  Zn2  1  0.15  0.23  0.07  1.0
  Br  Br3  1  0.15  0.31  0.97  1.0

Mn Zn Zn Br