data_CaTi2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   6.1
_cell_angle_alpha   91.55
_cell_angle_beta   91.55
_cell_angle_gamma   33.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Re
_chemical_formula_sum   'Ca1 Ti2 Re1'
_cell_volume   77.31
_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  0.52  0.0  0.99  1.0
  Ti  Ti2  1  0.19  0.0  0.04  1.0
  Ti  Ti3  1  0.25  0.0  0.92  1.0
  Re  Re1  1  0.89  0.0  0.2  1.0

data_CaTi2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.82
_cell_length_c   6.1
_cell_angle_alpha   91.55
_cell_angle_beta   90.0
_cell_angle_gamma   106.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Re
_chemical_formula_sum   'Ca1 Ti2 Re1'
_cell_volume   77.31
_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  0.48  0.01  1.0
  Ti  Ti1  1  0.0  0.75  0.08  1.0
  Ti  Ti2  1  0.0  0.81  0.96  1.0
  Re  Re3  1  0.0  0.11  0.8  1.0

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