data_Ca2TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   7.87
_cell_angle_alpha   93.42
_cell_angle_beta   93.42
_cell_angle_gamma   45.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiCr
_chemical_formula_sum   'Ca2 Ti1 Cr1'
_cell_volume   102.52
_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  0.4  0.0  0.35  1.0
  Ca  Ca1  1  0.91  0.0  0.49  1.0
  Ti  Ti3  1  0.65  0.0  0.14  1.0
  Cr  Cr2  1  0.61  0.0  0.66  1.0

data_Ca2TiCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.3
_cell_length_c   7.87
_cell_angle_alpha   93.42
_cell_angle_beta   90.0
_cell_angle_gamma   112.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiCr
_chemical_formula_sum   'Ca2 Ti1 Cr1'
_cell_volume   102.52
_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  0.09  0.51  1.0
  Ca  Ca1  1  0.0  0.6  0.65  1.0
  Ti  Ti2  1  0.0  0.35  0.86  1.0
  Cr  Cr3  1  0.0  0.39  0.34  1.0

Ca Ca Ti Cr
Ca Ca Ti Cr 0 1 - o o 0 1 o o o 0 2 o o o 0 3 o o o 1 3 o o o 