data_BaCaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaFe2
_chemical_formula_sum   'Ba1 Ca1 Fe2'
_cell_volume   95.47
_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  0.64  0.64  0.76  1.0
  Ca  Ca1  1  0.0  0.0  0.44  1.0
  Fe  Fe2  1  0.64  0.64  0.84  1.0
  Fe  Fe3  1  0.0  0.0  0.22  1.0

data_BaCaFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaFe2
_chemical_formula_sum   'Ba2 Ca2 Fe4'
_cell_volume   190.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.14  0.5  0.76  1.0
  Ca  Ca1  2  0.0  0.0  0.44  1.0
  Fe  Fe2  2  0.0  0.0  0.22  1.0
  Fe  Fe3  2  0.14  0.5  0.84  1.0

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