data_TiReAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   8.14
_cell_angle_alpha   21.69
_cell_angle_beta   21.69
_cell_angle_gamma   21.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReAs2
_chemical_formula_sum   'Ti1 Re1 As2'
_cell_volume   64.49
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.0  0.91  1.0
  As  As0  1  0.0  0.0  0.86  1.0
  As  As1  1  0.0  0.0  0.97  1.0

data_TiReAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   3.06
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   102.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiReAs2
_chemical_formula_sum   'Ti2 Re2 As4'
_cell_volume   128.98
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.09  1.0
  As  As2  2  0.0  0.0  0.03  1.0
  As  As3  2  0.0  0.0  0.14  1.0

Ti Re As As
Ti Re As As 0 3 o o - 1 2 o o o 1 3 o o o 