data_CaGaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.24
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   91.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaFe2
_chemical_formula_sum   'Ca1 Ga1 Fe2'
_cell_volume   68.25
_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  0.47  0.0  0.15  1.0
  Ga  Ga3  1  0.94  0.62  0.98  1.0
  Fe  Fe1  1  0.09  0.62  0.49  1.0
  Fe  Fe2  1  0.51  0.0  0.53  1.0

data_CaGaFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.24
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   91.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaFe2
_chemical_formula_sum   'Ca1 Ga1 Fe2'
_cell_volume   68.25
_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  0.47  0.0  0.15  1.0
  Ga  Ga1  1  0.94  0.62  0.98  1.0
  Fe  Fe2  1  0.09  0.62  0.49  1.0
  Fe  Fe3  1  0.51  0.0  0.53  1.0

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