data_Ca2InRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   139.56
_cell_angle_beta   128.91
_cell_angle_gamma   67.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InRu
_chemical_formula_sum   'Ca2 In1 Ru1'
_cell_volume   94.46
_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  0.99  0.0  0.07  1.0
  Ca  Ca1  1  0.0  0.48  0.72  1.0
  In  In2  1  0.0  0.0  0.79  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Ca2InRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.96
_cell_length_c   5.75
_cell_angle_alpha   115.54
_cell_angle_beta   110.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InRu
_chemical_formula_sum   'Ca2 In1 Ru1'
_cell_volume   94.46
_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  0.28  0.76  0.76  1.0
  Ca  Ca1  1  0.92  0.93  0.92  1.0
  In  In2  1  0.21  0.21  0.21  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ca Ca In Ru