data_CaMgNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   120.94
_cell_angle_beta   120.94
_cell_angle_gamma   88.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgNi2
_chemical_formula_sum   'Ca1 Mg1 Ni2'
_cell_volume   67.1
_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  0.29  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.26  0.0  0.64  1.0
  Ni  Ni3  1  0.0  0.26  0.64  1.0

data_CaMgNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   134.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMgNi2
_chemical_formula_sum   'Ca2 Mg2 Ni4'
_cell_volume   134.2
_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  0.21  0.5  0.71  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  4  0.49  0.13  0.62  1.0

Ca Mg Ni Ni
Ca Mg Ni Ni 0 3 o o o 0 1 o o o 0 2 o o o 2 3 o o o 