data_BaCaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaP2
_chemical_formula_sum   'Ba1 Ca1 P2'
_cell_volume   104.51
_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  0.77  0.77  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.0  0.77  0.7  1.0
  P  P3  1  0.77  0.0  0.7  1.0

data_BaCaP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.85
_cell_length_b   7.85
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaP2
_chemical_formula_sum   'Ba2 Ca2 P4'
_cell_volume   209.02
_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  0.27  0.5  0.0  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  P  P2  4  0.39  0.39  0.7  1.0

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