data_Ba2FeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   136.93
_cell_angle_beta   136.93
_cell_angle_gamma   62.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeP
_chemical_formula_sum   'Ba2 Fe1 P1'
_cell_volume   112.36
_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  0.29  0.0  0.67  1.0
  Ba  Ba1  1  0.0  0.0  0.34  1.0
  Fe  Fe2  1  0.0  0.29  0.67  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_Ba2FeP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   6.25
_cell_angle_alpha   111.54
_cell_angle_beta   111.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeP
_chemical_formula_sum   'Ba2 Fe1 P1'
_cell_volume   112.36
_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  0.34  0.34  0.34  1.0
  Ba  Ba1  1  0.67  0.38  0.38  1.0
  Fe  Fe2  1  0.38  0.67  0.38  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ba Ba Fe P
Ba Ba Fe P 0 1 o o o 1 2 o o o 1 3 o o o 