data_BaCa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.88
_cell_angle_alpha   120.83
_cell_angle_beta   120.83
_cell_angle_gamma   34.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Fe
_chemical_formula_sum   'Ba1 Ca2 Fe1'
_cell_volume   140.76
_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
  Ba  Ba0  1  0.56  0.0  0.2  1.0
  Ca  Ca1  1  0.82  0.0  0.39  1.0
  Ca  Ca2  1  0.95  0.0  0.09  1.0
  Fe  Fe3  1  0.88  0.0  0.03  1.0

data_BaCa2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   6.54
_cell_length_c   6.63
_cell_angle_alpha   62.93
_cell_angle_beta   73.0
_cell_angle_gamma   72.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Fe
_chemical_formula_sum   'Ba1 Ca2 Fe1'
_cell_volume   140.76
_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
  Ba  Ba0  1  0.0  0.36  0.2  1.0
  Ca  Ca1  1  0.0  0.43  0.39  1.0
  Ca  Ca2  1  0.0  0.87  0.09  1.0
  Fe  Fe3  1  0.0  0.85  0.03  1.0

Ba Ca Ca Fe
Ba Ca Ca Fe 0 1 o o o 2 3 o o o 