data_TiReAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.57
_cell_angle_alpha   104.22
_cell_angle_beta   104.22
_cell_angle_gamma   39.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReAs2
_chemical_formula_sum   'Ti1 Re1 As2'
_cell_volume   62.3
_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  0.39  0.0  0.83  1.0
  Re  Re2  1  0.86  0.0  0.49  1.0
  As  As0  1  0.99  0.0  0.26  1.0
  As  As1  1  0.32  0.0  0.05  1.0

data_TiReAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.57
_cell_length_c   4.72
_cell_angle_alpha   104.22
_cell_angle_beta   109.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReAs2
_chemical_formula_sum   'Ti1 Re1 As2'
_cell_volume   62.3
_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  Ti0  1  0.0  0.83  0.39  1.0
  Re  Re1  1  0.0  0.49  0.86  1.0
  As  As2  1  0.0  0.05  0.32  1.0
  As  As3  1  0.0  0.26  0.99  1.0

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