data_Ca(BC3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   5.21
_cell_length_c   5.16
_cell_angle_alpha   75.61
_cell_angle_beta   52.58
_cell_angle_gamma   51.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(BC3)2
_chemical_formula_sum   'Ca1 B2 C6'
_cell_volume   104.31
_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  0.58  0.46  0.04  1.0
  B  B1  1  0.58  0.29  0.03  1.0
  B  B2  1  0.58  0.63  0.03  1.0
  C  C3  1  0.29  0.23  0.78  1.0
  C  C4  1  0.88  0.69  0.31  1.0
  C  C5  1  0.88  0.69  0.24  1.0
  C  C6  1  0.29  0.23  0.71  1.0
  C  C7  1  0.58  0.7  0.05  1.0
  C  C8  1  0.58  0.22  0.05  1.0

data_Ca(BC3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.21
_cell_angle_alpha   104.39
_cell_angle_beta   104.39
_cell_angle_gamma   119.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(BC3)2
_chemical_formula_sum   'Ca1 B2 C6'
_cell_volume   104.31
_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  0.91  0.54  0.95  1.0
  B  B1  1  0.1  0.71  0.12  1.0
  B  B2  1  0.76  0.37  0.78  1.0
  C  C3  1  0.13  0.31  0.43  1.0
  C  C4  1  0.14  0.78  0.2  1.0
  C  C5  1  0.19  0.31  0.43  1.0
  C  C6  1  0.66  0.3  0.71  1.0
  C  C7  1  0.7  0.77  0.48  1.0
  C  C8  1  0.76  0.77  0.48  1.0

Ca B B C C C C C C