data_Na2CaGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.75
_cell_angle_alpha   109.74
_cell_angle_beta   109.74
_cell_angle_gamma   40.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaGa
_chemical_formula_sum   'Na2 Ca1 Ga1'
_cell_volume   117.57
_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
  Na  Na2  1  0.21  0.0  0.36  1.0
  Na  Na3  1  0.2  0.0  0.2  1.0
  Ca  Ca0  1  0.26  0.0  0.33  1.0
  Ga  Ga1  1  0.44  0.0  0.52  1.0

data_Na2CaGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   5.75
_cell_length_c   5.8
_cell_angle_alpha   109.74
_cell_angle_beta   110.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaGa
_chemical_formula_sum   'Na2 Ca1 Ga1'
_cell_volume   117.57
_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
  Na  Na0  1  0.0  0.2  0.2  1.0
  Na  Na1  1  0.0  0.36  0.21  1.0
  Ca  Ca2  1  0.0  0.33  0.26  1.0
  Ga  Ga3  1  0.0  0.52  0.44  1.0

Na Na Ca Ga
Na Na Ca Ga 0 2 o o o 0 3 o o o 1 2 o o o 2 3 o o o 