data_Mg2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   3.5
_cell_angle_alpha   93.65
_cell_angle_beta   93.65
_cell_angle_gamma   25.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NiBr
_chemical_formula_sum   'Mg2 Ni1 Br1'
_cell_volume   87.24
_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
  Mg  Mg1  1  0.01  0.0  0.25  1.0
  Mg  Mg2  1  0.24  0.0  0.17  1.0
  Ni  Ni3  1  0.69  0.0  0.43  1.0
  Br  Br0  1  0.02  0.0  0.87  1.0

data_Mg2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.5
_cell_length_c   7.69
_cell_angle_alpha   93.65
_cell_angle_beta   102.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NiBr
_chemical_formula_sum   'Mg2 Ni1 Br1'
_cell_volume   87.24
_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
  Mg  Mg0  1  0.0  0.17  0.24  1.0
  Mg  Mg1  1  0.0  0.25  0.01  1.0
  Ni  Ni2  1  0.0  0.43  0.69  1.0
  Br  Br3  1  0.0  0.87  0.02  1.0

Mg Mg Ni Br