data_MgNiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   146.43
_cell_angle_beta   146.43
_cell_angle_gamma   48.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiB
_chemical_formula_sum   'Mg1 Ni1 B1'
_cell_volume   33.74
_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  0.96  1.0
  Ni  Ni2  1  0.0  0.0  0.45  1.0
  B  B0  1  0.0  0.0  0.36  1.0

data_MgNiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   114.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNiB
_chemical_formula_sum   'Mg2 Ni2 B2'
_cell_volume   67.48
_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  0.46  0.5  0.96  1.0
  Ni  Ni1  2  0.45  0.0  0.45  1.0
  B  B2  2  0.36  0.0  0.36  1.0

Mg Ni B
Mg Ni B 0 2 o o + 0 1 o o + 1 2 o o o 