# generated using pymatgen
data_CaMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.30403095
_cell_length_b   7.30403095
_cell_length_c   4.60578000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.56929436
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg6B
_chemical_formula_sum   'Ca1 Mg6 B1'
_cell_volume   180.95783960
_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  0.80481200  0.19518800  0.50000000  1.0
  Mg  Mg1  1  0.30475200  0.19067200  0.50000000  1.0
  Mg  Mg2  1  0.80932800  0.69524800  0.50000000  1.0
  Mg  Mg3  1  0.18155300  0.35182300  0.00000000  1.0
  Mg  Mg4  1  0.64817700  0.81844700  0.00000000  1.0
  Mg  Mg5  1  0.64338100  0.35661900  0.00000000  1.0
  Mg  Mg6  1  0.19859200  0.80140800  0.00000000  1.0
  B  B7  1  0.40941000  0.59059000  0.50000000  1.0