data_MgCr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   2.5
_cell_angle_alpha   97.67
_cell_angle_beta   97.67
_cell_angle_gamma   122.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Ni
_chemical_formula_sum   'Mg1 Cr2 Ni1'
_cell_volume   50.66
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.86  0.81  0.2  1.0
  Cr  Cr1  1  0.86  0.19  0.2  1.0
  Ni  Ni3  1  0.41  0.0  0.0  1.0

data_MgCr2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.5
_cell_length_b   4.77
_cell_length_c   5.01
_cell_angle_alpha   114.57
_cell_angle_beta   97.67
_cell_angle_gamma   104.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Ni
_chemical_formula_sum   'Mg1 Cr2 Ni1'
_cell_volume   50.66
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.81  0.66  1.0
  Cr  Cr2  1  0.39  0.19  0.05  1.0
  Ni  Ni3  1  -0.0  0.0  0.41  1.0

Mg Cr Cr Ni
Mg Cr Cr Ni 0 1 - - o 0 2 - o o 0 3 o o o 2 3 o o o 