data_Mg2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   8.05
_cell_angle_alpha   24.54
_cell_angle_beta   24.54
_cell_angle_gamma   24.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NiBr
_chemical_formula_sum   'Mg2 Ni1 Br1'
_cell_volume   79.1
_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  0.0  0.0  0.09  1.0
  Mg  Mg2  1  0.0  0.0  0.32  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.7  1.0

data_Mg2NiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.93
_cell_length_b   3.42
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   104.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2NiBr
_chemical_formula_sum   'Mg4 Ni2 Br2'
_cell_volume   158.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.68  1.0
  Mg  Mg1  2  0.0  0.0  0.91  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.3  1.0

Mg Mg Ni Br