data_CaZrTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   150.42
_cell_angle_beta   125.93
_cell_angle_gamma   62.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrTi2
_chemical_formula_sum   'Ca1 Zr1 Ti2'
_cell_volume   90.52
_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
  Zr  Zr3  1  0.0  0.0  0.22  1.0
  Ti  Ti1  1  0.0  0.78  0.4  1.0
  Ti  Ti2  1  0.56  0.0  0.82  1.0

data_CaZrTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.56
_cell_length_c   6.11
_cell_angle_alpha   117.04
_cell_angle_beta   104.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrTi2
_chemical_formula_sum   'Ca1 Zr1 Ti2'
_cell_volume   90.52
_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
  Zr  Zr1  1  0.78  0.78  0.78  1.0
  Ti  Ti2  1  0.6  0.38  0.38  1.0
  Ti  Ti3  1  0.74  0.18  0.74  1.0

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