data_KCa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.88
_cell_angle_alpha   119.14
_cell_angle_beta   119.14
_cell_angle_gamma   33.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Ni
_chemical_formula_sum   'K1 Ca2 Ni1'
_cell_volume   145.52
_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
  K  K2  1  0.39  0.0  0.03  1.0
  Ca  Ca0  1  0.62  0.0  0.23  1.0
  Ca  Ca1  1  0.84  0.0  0.04  1.0
  Ni  Ni3  1  0.27  0.0  0.53  1.0

data_KCa2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   6.66
_cell_length_c   6.86
_cell_angle_alpha   61.18
_cell_angle_beta   73.71
_cell_angle_gamma   73.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Ni
_chemical_formula_sum   'K1 Ca2 Ni1'
_cell_volume   145.52
_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
  K  K0  1  0.0  0.36  0.03  1.0
  Ca  Ca1  1  0.0  0.39  0.23  1.0
  Ca  Ca2  1  0.0  0.81  0.04  1.0
  Ni  Ni3  1  0.0  0.74  0.53  1.0

K Ca Ca Ni