data_CaNiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiSb2
_chemical_formula_sum   'Ca1 Ni1 Sb2'
_cell_volume   96.39
_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  0.0  0.42  1.0
  Ni  Ni1  1  0.86  0.86  0.91  1.0
  Sb  Sb2  1  0.0  0.0  0.53  1.0
  Sb  Sb3  1  0.86  0.86  0.55  1.0

data_CaNiSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNiSb2
_chemical_formula_sum   'Ca2 Ni2 Sb4'
_cell_volume   192.78
_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  0.42  1.0
  Ni  Ni1  2  0.36  0.5  0.91  1.0
  Sb  Sb2  2  0.0  0.0  0.53  1.0
  Sb  Sb3  2  0.36  0.5  0.55  1.0

Ca Ni Sb Sb
Ca Ni Sb Sb 0 2 o o o 1 2 + + o 1 3 o o o 2 3 - - o 