# generated using pymatgen
data_CaB2H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38868600
_cell_length_b   3.16850400
_cell_length_c   17.29143500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2H
_chemical_formula_sum   'Ca4 B8 H4'
_cell_volume   185.65926406
_cell_formula_units_Z   4
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  0.49191800  0.75000000  0.38100600  1.0
  Ca  Ca1  1  0.00808200  0.75000000  0.88100600  1.0
  Ca  Ca2  1  0.50808200  0.25000000  0.61899400  1.0
  Ca  Ca3  1  0.99191800  0.25000000  0.11899400  1.0
  B  B4  1  0.04356400  0.75000000  0.51409100  1.0
  B  B5  1  0.45643600  0.75000000  0.01409100  1.0
  B  B6  1  0.95643600  0.25000000  0.48590900  1.0
  B  B7  1  0.54356400  0.25000000  0.98590900  1.0
  B  B8  1  0.50603000  0.75000000  0.75148600  1.0
  B  B9  1  0.99397000  0.75000000  0.25148600  1.0
  B  B10  1  0.49397000  0.25000000  0.24851400  1.0
  B  B11  1  0.00603000  0.25000000  0.74851400  1.0
  H  H12  1  0.33091200  0.75000000  0.55613300  1.0
  H  H13  1  0.16908800  0.75000000  0.05613300  1.0
  H  H14  1  0.66908800  0.25000000  0.44386700  1.0
  H  H15  1  0.83091200  0.25000000  0.94386700  1.0