data_MgNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   2.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiB2
_chemical_formula_sum   'Mg1 Ni1 B2'
_cell_volume   38.76
_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  Mg2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.31  0.0  0.0  1.0
  B  B0  1  0.15  0.38  0.29  1.0
  B  B1  1  0.15  0.62  0.29  1.0

data_MgNiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   3.99
_cell_length_c   3.99
_cell_angle_alpha   109.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNiB2
_chemical_formula_sum   'Mg1 Ni1 B2'
_cell_volume   38.76
_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  0.0  0.31  0.0  1.0
  B  B2  1  0.29  0.15  0.62  1.0
  B  B3  1  0.29  0.15  0.38  1.0

Mg Ni B B
Mg Ni B B 0 1 o o o 2 3 o o o 