data_Ca2YGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   134.85
_cell_angle_beta   134.85
_cell_angle_gamma   65.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YGa
_chemical_formula_sum   'Ca2 Y1 Ga1'
_cell_volume   115.97
_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  0.37  0.59  1.0
  Ca  Ca1  1  0.37  0.0  0.59  1.0
  Y  Y3  1  0.0  0.0  0.18  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0

data_Ca2YGa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   122.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2YGa
_chemical_formula_sum   'Ca4 Y2 Ga2'
_cell_volume   231.94
_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+1/2, y+1/2, z'
  4  '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  4  0.32  0.32  0.22  1.0
  Y  Y1  2  0.0  0.0  0.18  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0

Ca Ca Y Ga