data_MnNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.14
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   98.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi2Br
_chemical_formula_sum   'Mn1 Ni2 Br1'
_cell_volume   62.37
_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  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.58  0.57  0.23  1.0
  Ni  Ni3  1  0.59  0.57  0.08  1.0
  Br  Br0  1  0.09  0.0  0.16  1.0

data_MnNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.15
_cell_length_c   6.39
_cell_angle_alpha   98.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi2Br
_chemical_formula_sum   'Mn1 Ni2 Br1'
_cell_volume   62.37
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.43  0.41  0.92  1.0
  Ni  Ni2  1  0.43  0.42  0.77  1.0
  Br  Br3  1  0.0  0.91  0.84  1.0

Mn Ni Ni Br
Mn Ni Ni Br 0 3 o o o 1 2 o o o 