data_CaNiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.14
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   104.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiSb2
_chemical_formula_sum   'Ca1 Ni1 Sb2'
_cell_volume   97.38
_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  0.0  1.0
  Ni  Ni1  1  0.35  0.0  0.81  1.0
  Sb  Sb2  1  0.38  0.07  0.69  1.0
  Sb  Sb3  1  0.32  0.07  0.94  1.0

data_CaNiSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.19
_cell_length_c   5.82
_cell_angle_alpha   104.88
_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   97.38
_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  0.0  1.0
  Ni  Ni1  1  0.0  0.65  0.19  1.0
  Sb  Sb2  1  0.93  0.62  0.31  1.0
  Sb  Sb3  1  0.93  0.68  0.06  1.0

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