data_Ca2MnNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   132.9
_cell_angle_beta   122.2
_cell_angle_gamma   77.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnNi
_chemical_formula_sum   'Ca2 Mn1 Ni1'
_cell_volume   90.97
_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  0.57  0.89  1.0
  Ca  Ca1  1  0.13  0.0  0.26  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.15  1.0

data_Ca2MnNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   5.15
_cell_length_c   5.33
_cell_angle_alpha   118.9
_cell_angle_beta   113.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnNi
_chemical_formula_sum   'Ca2 Mn1 Ni1'
_cell_volume   90.97
_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  0.11  0.68  0.68  1.0
  Ca  Ca1  1  0.87  0.74  0.87  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.85  0.85  0.85  1.0

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