data_BaCu2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   120.7
_cell_angle_beta   120.7
_cell_angle_gamma   88.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2P
_chemical_formula_sum   'Ba1 Cu2 P1'
_cell_volume   85.97
_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  0.46  0.0  0.78  1.0
  Cu  Cu1  1  0.0  0.0  0.55  1.0
  Cu  Cu2  1  0.0  0.46  0.78  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_BaCu2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.97
_cell_angle_alpha   119.65
_cell_angle_beta   119.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2P
_chemical_formula_sum   'Ba1 Cu2 P1'
_cell_volume   85.97
_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  0.78  0.32  0.32  1.0
  Cu  Cu1  1  0.32  0.78  0.32  1.0
  Cu  Cu2  1  0.55  0.55  0.55  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ba Cu Cu P
Ba Cu Cu P 0 1 o o o 0 3 + o + 1 2 o o o 1 3 o o + 2 3 o + + 