data_CaGa2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   7.53
_cell_angle_alpha   104.12
_cell_angle_beta   104.12
_cell_angle_gamma   60.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Cl
_chemical_formula_sum   'Ca1 Ga2 Cl1'
_cell_volume   110.74
_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  0.52  0.0  0.57  1.0
  Ga  Ga2  1  0.14  0.0  0.01  1.0
  Ga  Ga3  1  0.97  0.0  0.33  1.0
  Cl  Cl1  1  0.08  0.0  0.92  1.0

data_CaGa2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   7.53
_cell_angle_alpha   75.88
_cell_angle_beta   75.88
_cell_angle_gamma   60.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Cl
_chemical_formula_sum   'Ca1 Ga2 Cl1'
_cell_volume   110.74
_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  0.48  0.0  0.57  1.0
  Ga  Ga1  1  0.03  0.0  0.33  1.0
  Ga  Ga2  1  0.86  0.0  0.01  1.0
  Cl  Cl3  1  0.92  0.0  0.92  1.0

Ca Ga Ga Cl
Ca Ga Ga Cl 0 2 - o o 0 2 o o o 0 3 + o o 1 3 o o - 1 2 - o o 