data_CaGa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   3.14
_cell_angle_alpha   105.21
_cell_angle_beta   105.21
_cell_angle_gamma   120.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Si
_chemical_formula_sum   'Ca1 Ga2 Si1'
_cell_volume   82.77
_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  0.98  0.0  0.0  1.0
  Ga  Ga1  1  0.49  0.4  0.0  1.0
  Ga  Ga2  1  0.49  0.6  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_CaGa2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.07
_cell_length_c   6.0
_cell_angle_alpha   114.96
_cell_angle_beta   105.13
_cell_angle_gamma   90.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Si
_chemical_formula_sum   'Ca1 Ga2 Si1'
_cell_volume   82.77
_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  0.02  0.02  1.0
  Ga  Ga1  1  0.4  0.51  0.91  1.0
  Ga  Ga2  1  0.6  0.51  0.11  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Ca Ga Ga Si
Ca Ga Ga Si 0 3 + o o 1 2 o o o 