data_CaCu2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   131.25
_cell_angle_beta   131.25
_cell_angle_gamma   71.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Ni
_chemical_formula_sum   'Ca1 Cu2 Ni1'
_cell_volume   62.57
_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
  Cu  Cu1  1  1.0  0.0  0.96  1.0
  Cu  Cu2  1  0.0  0.0  0.93  1.0
  Ni  Ni3  1  0.0  1.0  0.96  1.0

data_CaCu2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   125.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCu2Ni
_chemical_formula_sum   'Ca2 Cu4 Ni2'
_cell_volume   125.14
_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  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.93  1.0
  Cu  Cu2  2  0.0  0.0  0.97  1.0
  Ni  Ni3  2  0.0  0.0  0.97  1.0

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