# generated using pymatgen
data_Ca2H3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90296525
_cell_length_b   3.90291472
_cell_length_c   6.85353359
_cell_angle_alpha   89.99981115
_cell_angle_beta   89.99982269
_cell_angle_gamma   119.99987882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2H3Br
_chemical_formula_sum   'Ca2 H3 Br1'
_cell_volume   90.41270322
_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  0.66667403  0.33333902  0.18575608  1.0
  Ca  Ca1  1  0.33332597  0.66666098  0.81424392  1.0
  H  H2  1  0.66666237  0.33333047  0.85047583  1.0
  H  H3  1  0.33333763  0.66666953  0.14952417  1.0
  H  H4  1  -0.00000000  0.00000000  0.00000000  1.0
  Br  Br5  1  -0.00000000  0.00000000  0.50000000  1.0