# generated using pymatgen
data_BaCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23144097
_cell_length_b   8.23144152
_cell_length_c   6.68776230
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999200
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa3
_chemical_formula_sum   'Ba2 Ca6'
_cell_volume   392.43095804
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.33333300  0.66666700  0.75000000  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.25000000  1.0
  Ca  Ca2  1  0.16149051  0.32298201  0.25000000  1.0
  Ca  Ca3  1  0.67701799  0.83850949  0.25000000  1.0
  Ca  Ca4  1  0.16149151  0.83850949  0.25000000  1.0
  Ca  Ca5  1  0.83850949  0.67701799  0.75000000  1.0
  Ca  Ca6  1  0.32298201  0.16149151  0.75000000  1.0
  Ca  Ca7  1  0.83850849  0.16149051  0.75000000  1.0