data_CaSnRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnRu2
_chemical_formula_sum   'Ca1 Sn1 Ru2'
_cell_volume   69.67
_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  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.8  1.0
  Ru  Ru1  1  0.01  0.0  0.19  1.0
  Ru  Ru2  1  0.01  0.0  0.41  1.0

data_CaSnRu2
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.03
_cell_length_b   4.55
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   CaSnRu2
_chemical_formula_sum   'Ca2 Sn2 Ru4'
_cell_volume   139.34
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Sn  Sn1  2  0.0  0.0  0.2  1.0
  Ru  Ru2  2  0.0  0.0  0.59  1.0
  Ru  Ru3  2  0.0  0.0  0.81  1.0

Ca Sn Ru Ru
Ca Sn Ru Ru 0 1 o o - 0 2 o o o 2 3 o o o 