data_Ca4Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Ni3
_chemical_formula_sum   'Ca4 Ni3'
_cell_volume   155.06
_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  0.36  1.0
  Ca  Ca1  1  0.0  0.0  0.64  1.0
  Ca  Ca2  1  0.0  0.15  0.0  1.0
  Ca  Ca3  1  0.73  0.58  0.0  1.0
  Ni  Ni4  1  0.37  0.37  1.0  1.0
  Ni  Ni5  1  0.73  0.0  1.0  1.0
  Ni  Ni6  1  0.63  0.37  1.0  1.0

data_Ca4Ni3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.46
_cell_length_b   6.0
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca4Ni3
_chemical_formula_sum   'Ca4 Ni3'
_cell_volume   155.06
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.0  0.36  0.0  1.0
  Ca  Ca1  1  -0.0  0.0  0.15  1.0
  Ca  Ca2  1  0.73  0.0  0.58  1.0
  Ni  Ni3  1  0.37  0.0  0.37  1.0
  Ni  Ni4  1  0.63  0.0  0.37  1.0
  Ni  Ni5  1  0.73  0.0  0.0  1.0

Ca Ca Ca Ca Ni Ni Ni
Ca Ca Ca Ca Ni Ni Ni 0 1 o o o 2 5 - o - 2 4 o o - 3 6 o o - 3 4 o o - 4 6 o o o 