data_CaTi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Mo
_chemical_formula_sum   'Ca1 Ti2 Mo1'
_cell_volume   82.18
_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  0.0  1.0
  Ti  Ti2  1  0.69  0.0  0.71  1.0
  Ti  Ti3  1  0.69  0.0  0.9  1.0
  Mo  Mo1  1  0.0  0.0  0.81  1.0

data_CaTi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Mo
_chemical_formula_sum   'Ca1 Ti2 Mo1'
_cell_volume   82.18
_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  0.0  1.0
  Ti  Ti1  1  0.69  0.0  0.71  1.0
  Ti  Ti2  1  0.69  0.0  0.9  1.0
  Mo  Mo3  1  0.0  0.0  0.81  1.0

Ca Ti Ti Mo
Ca Ti Ti Mo 0 2 - o - 1 3 + o o 2 3 + o o 