data_CaNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   5.48
_cell_angle_alpha   109.29
_cell_angle_beta   109.29
_cell_angle_gamma   55.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2B
_chemical_formula_sum   'Ca1 Ni2 B1'
_cell_volume   59.28
_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
  Ca  Ca1  1  0.62  0.0  0.35  1.0
  Ni  Ni2  1  0.57  0.0  0.28  1.0
  Ni  Ni3  1  0.06  0.0  0.41  1.0
  B  B0  1  0.24  0.0  0.66  1.0

data_CaNi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.76
_cell_length_c   5.48
_cell_angle_alpha   109.29
_cell_angle_beta   90.0
_cell_angle_gamma   117.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2B
_chemical_formula_sum   'Ca1 Ni2 B1'
_cell_volume   59.28
_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
  Ca  Ca0  1  0.0  0.38  0.65  1.0
  Ni  Ni1  1  0.0  0.43  0.72  1.0
  Ni  Ni2  1  0.0  0.94  0.59  1.0
  B  B3  1  0.0  0.76  0.34  1.0

Ca Ni Ni B