data_Ba2CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   4.52
_cell_angle_alpha   91.34
_cell_angle_beta   91.34
_cell_angle_gamma   41.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuP
_chemical_formula_sum   'Ba2 Cu1 P1'
_cell_volume   126.85
_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  0.96  0.0  0.98  1.0
  Ba  Ba1  1  0.12  0.0  0.62  1.0
  Cu  Cu2  1  0.89  0.0  0.83  1.0
  P  P3  1  0.32  0.0  0.87  1.0

data_Ba2CuP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.59
_cell_length_c   6.53
_cell_angle_alpha   110.57
_cell_angle_beta   91.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuP
_chemical_formula_sum   'Ba2 Cu1 P1'
_cell_volume   126.85
_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  0.02  0.0  0.04  1.0
  Ba  Ba1  1  0.38  0.0  0.88  1.0
  Cu  Cu2  1  0.17  0.0  0.11  1.0
  P  P3  1  0.13  0.0  0.68  1.0

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