data_Ca2MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   144.56
_cell_angle_beta   128.86
_cell_angle_gamma   63.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgTi
_chemical_formula_sum   'Ca2 Mg1 Ti1'
_cell_volume   115.45
_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  0.94  0.0  0.7  1.0
  Ca  Ca1  1  0.0  0.75  0.71  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.41  1.0

data_Ca2MgTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   5.5
_cell_length_c   6.37
_cell_angle_alpha   115.57
_cell_angle_beta   107.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgTi
_chemical_formula_sum   'Ca2 Mg1 Ti1'
_cell_volume   115.45
_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  0.7  0.76  1.0
  Ca  Ca1  1  0.25  0.96  0.96  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.41  0.41  1.0

Ca Ca Mg Ti