data_BaCr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   6.56
_cell_angle_alpha   108.77
_cell_angle_beta   108.77
_cell_angle_gamma   58.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Se
_chemical_formula_sum   'Ba1 Cr2 Se1'
_cell_volume   97.49
_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
  Ba  Ba0  1  0.09  0.0  0.42  1.0
  Cr  Cr1  1  0.17  0.0  0.09  1.0
  Cr  Cr2  1  0.09  0.0  0.93  1.0
  Se  Se3  1  0.6  0.0  0.83  1.0

data_BaCr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.34
_cell_length_c   6.56
_cell_angle_alpha   108.77
_cell_angle_beta   90.0
_cell_angle_gamma   119.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Se
_chemical_formula_sum   'Ba1 Cr2 Se1'
_cell_volume   97.49
_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
  Ba  Ba0  1  0.0  0.91  0.58  1.0
  Cr  Cr1  1  0.0  0.83  0.91  1.0
  Cr  Cr2  1  0.0  0.91  0.07  1.0
  Se  Se3  1  0.0  0.4  0.17  1.0

Ba Cr Cr Se