data_Ca2GaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   43.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaRu
_chemical_formula_sum   'Ca2 Ga1 Ru1'
_cell_volume   99.75
_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  0.77  1.0
  Ca  Ca1  1  0.08  0.0  0.91  1.0
  Ga  Ga2  1  0.0  0.0  0.51  1.0
  Ru  Ru3  1  0.08  0.0  0.23  1.0

data_Ca2GaRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.38
_cell_length_c   5.9
_cell_angle_alpha   111.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaRu
_chemical_formula_sum   'Ca2 Ga1 Ru1'
_cell_volume   99.75
_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  0.77  0.77  1.0
  Ca  Ca1  1  0.92  0.91  0.91  1.0
  Ga  Ga2  1  0.0  0.51  0.51  1.0
  Ru  Ru3  1  0.92  0.23  0.23  1.0

Ca Ca Ga Ru