data_CaB2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.37
_cell_angle_alpha   95.34
_cell_angle_beta   95.34
_cell_angle_gamma   41.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Se
_chemical_formula_sum   'Ca1 B2 Se1'
_cell_volume   73.99
_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  0.45  0.0  0.01  1.0
  B  B0  1  0.64  0.0  0.61  1.0
  B  B1  1  0.14  0.0  0.39  1.0
  Se  Se3  1  0.9  0.0  0.34  1.0

data_CaB2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.59
_cell_length_c   5.37
_cell_angle_alpha   95.34
_cell_angle_beta   90.0
_cell_angle_gamma   110.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Se
_chemical_formula_sum   'Ca1 B2 Se1'
_cell_volume   73.99
_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  0.55  0.99  1.0
  B  B1  1  0.0  0.36  0.39  1.0
  B  B2  1  0.0  0.86  0.61  1.0
  Se  Se3  1  0.0  0.1  0.66  1.0

Ca B B Se