data_BaCuP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.01
_cell_angle_alpha   101.02
_cell_angle_beta   101.02
_cell_angle_gamma   39.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuP2
_chemical_formula_sum   'Ba1 Cu1 P2'
_cell_volume   104.06
_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  0.18  0.0  0.46  1.0
  Cu  Cu1  1  0.38  0.0  0.62  1.0
  P  P2  1  0.1  0.0  0.78  1.0
  P  P3  1  0.86  0.0  0.4  1.0

data_BaCuP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   5.01
_cell_length_c   5.76
_cell_angle_alpha   101.02
_cell_angle_beta   109.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuP2
_chemical_formula_sum   'Ba1 Cu1 P2'
_cell_volume   104.06
_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  0.46  0.18  1.0
  Cu  Cu1  1  0.0  0.62  0.38  1.0
  P  P2  1  0.0  0.4  0.86  1.0
  P  P3  1  0.0  0.78  0.1  1.0

Ba Cu P P