data_MgNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   135.67
_cell_angle_beta   135.67
_cell_angle_gamma   64.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Br
_chemical_formula_sum   'Mg1 Ni2 Br1'
_cell_volume   60.64
_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  0.0  1.0
  Ni  Ni2  1  0.89  0.0  0.12  1.0
  Ni  Ni3  1  0.0  0.0  0.24  1.0
  Br  Br0  1  0.0  0.89  0.12  1.0

data_MgNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   5.01
_cell_angle_alpha   112.17
_cell_angle_beta   112.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Br
_chemical_formula_sum   'Mg1 Ni2 Br1'
_cell_volume   60.64
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.12  0.23  0.23  1.0
  Ni  Ni2  1  0.24  0.24  0.24  1.0
  Br  Br3  1  0.23  0.12  0.23  1.0

Mg Ni Ni Br