data_BaCaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.92
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   91.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaP2
_chemical_formula_sum   'Ba1 Ca1 P2'
_cell_volume   100.58
_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  0.93  0.0  0.28  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.96  0.96  0.17  1.0
  P  P3  1  0.81  0.96  0.38  1.0

data_BaCaP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.92
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   91.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaP2
_chemical_formula_sum   'Ba1 Ca1 P2'
_cell_volume   100.58
_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  0.93  0.0  0.28  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.81  0.96  0.38  1.0
  P  P3  1  0.96  0.96  0.17  1.0

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