data_Ca2AgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   147.59
_cell_angle_beta   131.12
_cell_angle_gamma   59.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgB
_chemical_formula_sum   'Ca2 Ag1 B1'
_cell_volume   86.1
_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
  Ca  Ca2  1  0.0  0.48  0.57  1.0
  Ca  Ca3  1  0.0  0.0  0.67  1.0
  Ag  Ag0  1  0.0  0.48  0.79  1.0
  B  B1  1  0.0  0.0  0.54  1.0

data_Ca2AgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.96
_cell_length_c   5.99
_cell_angle_alpha   114.44
_cell_angle_beta   106.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgB
_chemical_formula_sum   'Ca2 Ag1 B1'
_cell_volume   86.1
_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
  Ca  Ca0  1  0.0  0.67  0.67  1.0
  Ca  Ca1  1  0.52  0.09  0.09  1.0
  Ag  Ag2  1  0.52  0.31  0.31  1.0
  B  B3  1  0.0  0.54  0.54  1.0

Ca Ca Ag B
Ca Ca Ag B 0 2 o o o 1 3 o o o 