data_Ca2TaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   5.01
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaRu
_chemical_formula_sum   'Ca2 Ta1 Ru1'
_cell_volume   84.27
_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  0.5  0.2  1.0
  Ca  Ca1  1  0.52  0.5  0.33  1.0
  Ta  Ta3  1  0.0  0.0  0.76  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_Ca2TaRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.04
_cell_length_b   5.01
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2TaRu
_chemical_formula_sum   'Ca2 Ta1 Ru1'
_cell_volume   84.27
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.2  1.0
  Ca  Ca1  1  0.52  0.5  0.33  1.0
  Ta  Ta2  1  0.0  0.0  0.76  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ca Ca Ta Ru
Ca Ca Ta Ru 0 1 o o o 2 3 o o + 