data_CaSiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiNi2
_chemical_formula_sum   'Ca2 Si2 Ni4'
_cell_volume   122.76
_cell_formula_units_Z   2
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
  Ca  Ca1  1  0.0  0.0  0.45  1.0
  Si  Si6  1  0.0  0.62  0.72  1.0
  Si  Si7  1  0.27  0.31  0.17  1.0
  Ni  Ni2  1  0.0  0.62  0.32  1.0
  Ni  Ni3  1  0.27  0.31  0.88  1.0
  Ni  Ni4  1  0.27  0.31  0.57  1.0
  Ni  Ni5  1  0.0  0.62  0.01  1.0

data_CaSiNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiNi2
_chemical_formula_sum   'Ca2 Si2 Ni4'
_cell_volume   122.76
_cell_formula_units_Z   2
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
  Ca  Ca1  1  0.0  0.0  0.45  1.0
  Si  Si2  1  0.0  0.62  0.72  1.0
  Si  Si3  1  0.27  0.31  0.17  1.0
  Ni  Ni4  1  0.0  0.62  0.01  1.0
  Ni  Ni5  1  0.0  0.62  0.32  1.0
  Ni  Ni6  1  0.27  0.31  0.57  1.0
  Ni  Ni7  1  0.27  0.31  0.88  1.0

Ca Ca Si Si Ni Ni Ni Ni
Ca Ca Si Si Ni Ni Ni Ni 0 7 o - o 0 5 o o - 0 3 o o o 0 2 o - - 1 6 o o o 1 2 o - o 1 4 o - o 2 6 o o o 2 5 o o o 2 7 o o + 3 5 o o - 4 7 o o o 