data_MnNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   147.79
_cell_angle_beta   141.88
_cell_angle_gamma   50.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi2Br
_chemical_formula_sum   'Mn1 Ni2 Br1'
_cell_volume   66.88
_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  0.72  1.0
  Ni  Ni2  1  0.63  0.0  0.9  1.0
  Ni  Ni3  1  0.0  0.0  0.69  1.0
  Br  Br0  1  0.63  0.0  0.66  1.0

data_MnNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.85
_cell_length_c   5.89
_cell_angle_alpha   109.06
_cell_angle_beta   106.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi2Br
_chemical_formula_sum   'Mn1 Ni2 Br1'
_cell_volume   66.88
_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  0.72  0.72  1.0
  Ni  Ni1  1  0.0  0.69  0.69  1.0
  Ni  Ni2  1  0.0  0.9  0.26  1.0
  Br  Br3  1  0.0  0.66  0.03  1.0

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