# generated using pymatgen
data_CaMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02792886
_cell_length_b   8.02792886
_cell_length_c   4.01297200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.65854618
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg6B
_chemical_formula_sum   'Ca1 Mg6 B1'
_cell_volume   183.96320770
_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  0.22104500  0.77895500  0.00000000  1.0
  Mg  Mg1  1  0.18572600  0.36262600  0.00000000  1.0
  Mg  Mg2  1  0.63737400  0.81427400  0.00000000  1.0
  Mg  Mg3  1  0.65141400  0.34858600  0.00000000  1.0
  Mg  Mg4  1  0.29298200  0.19628100  0.50000000  1.0
  Mg  Mg5  1  0.80371900  0.70701800  0.50000000  1.0
  Mg  Mg6  1  0.80695800  0.19304200  0.50000000  1.0
  B  B7  1  0.40078200  0.59921800  0.50000000  1.0