data_CaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi3
_chemical_formula_sum   'Ca1 Ni3'
_cell_volume   59.54
_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  0.0  0.01  1.0
  Ni  Ni2  1  0.46  0.85  0.28  1.0
  Ni  Ni3  1  0.46  0.85  0.74  1.0

data_CaNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi3
_chemical_formula_sum   'Ca1 Ni3'
_cell_volume   59.54
_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  0.0  0.01  1.0
  Ni  Ni2  1  0.46  0.85  0.28  1.0
  Ni  Ni3  1  0.46  0.85  0.74  1.0

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