data_Ta2CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuSi
_chemical_formula_sum   'Ta2 Cu1 Si1'
_cell_volume   61.58
_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
  Ta  Ta2  1  0.87  0.0  0.83  1.0
  Ta  Ta3  1  0.87  0.0  0.73  1.0
  Cu  Cu0  1  0.0  0.0  0.78  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_Ta2CuSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuSi
_chemical_formula_sum   'Ta2 Cu1 Si1'
_cell_volume   61.58
_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
  Ta  Ta0  1  0.87  0.0  0.73  1.0
  Ta  Ta1  1  0.87  0.0  0.83  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.78  1.0

Ta Ta Cu Si
Ta Ta Cu Si 0 2 + o o 0 3 + o + 1 2 + o o 