data_CaNiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   148.2
_cell_angle_beta   148.2
_cell_angle_gamma   45.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiB
_chemical_formula_sum   'Ca1 Ni1 B1'
_cell_volume   42.37
_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  0.0  0.0  0.33  1.0
  Ni  Ni2  1  0.0  0.0  1.0  1.0
  B  B0  1  0.0  0.0  0.53  1.0

data_CaNiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   112.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNiB
_chemical_formula_sum   'Ca2 Ni2 B2'
_cell_volume   84.73
_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
  Ca  Ca0  2  0.0  0.0  0.67  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  B  B2  2  0.0  0.0  0.47  1.0

Ca Ni B
Ca Ni B 0 2 o o o 0 1 o o - 