data_CaMgNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   135.6
_cell_angle_beta   135.6
_cell_angle_gamma   64.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgNi2
_chemical_formula_sum   'Ca1 Mg1 Ni2'
_cell_volume   67.69
_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  0.96  0.2  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.96  0.0  0.2  1.0
  Ni  Ni3  1  0.0  0.0  0.39  1.0

data_CaMgNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   5.2
_cell_angle_alpha   112.2
_cell_angle_beta   112.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgNi2
_chemical_formula_sum   'Ca1 Mg1 Ni2'
_cell_volume   67.69
_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  0.77  0.96  0.77  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.61  0.0  0.61  1.0
  Ni  Ni3  1  0.8  0.0  0.77  1.0

Ca Mg Ni Ni