data_Mg2TiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.27
_cell_length_b   8.27
_cell_length_c   8.27
_cell_angle_alpha   24.16
_cell_angle_beta   24.16
_cell_angle_gamma   24.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiP
_chemical_formula_sum   'Mg2 Ti1 P1'
_cell_volume   83.37
_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  0.92  1.0
  Mg  Mg1  1  0.0  0.0  0.56  1.0
  Ti  Ti3  1  0.0  0.0  0.5  1.0
  P  P2  1  0.0  0.0  0.21  1.0

data_Mg2TiP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.0
_cell_length_b   3.46
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   103.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2TiP
_chemical_formula_sum   'Mg4 Ti2 P2'
_cell_volume   166.74
_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
  Mg  Mg0  2  0.0  0.0  0.08  1.0
  Mg  Mg1  2  0.0  0.0  0.44  1.0
  Ti  Ti2  2  0.0  0.0  0.5  1.0
  P  P3  2  0.0  0.0  0.79  1.0

Mg Mg Ti P
Mg Mg Ti P 0 3 o o + 1 2 o o o 2 3 o o o 