data_BeMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34
_cell_length_b   8.34
_cell_length_c   8.34
_cell_angle_alpha   20.41
_cell_angle_beta   20.41
_cell_angle_gamma   20.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeMo2Se
_chemical_formula_sum   'Be1 Mo2 Se1'
_cell_volume   61.69
_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
  Be  Be0  1  0.0  0.0  0.29  1.0
  Mo  Mo1  1  0.0  0.0  0.13  1.0
  Mo  Mo2  1  0.0  0.0  0.02  1.0
  Se  Se3  1  0.0  0.0  0.29  1.0

data_BeMo2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   2.95
_cell_length_c   8.34
_cell_angle_alpha   90.0
_cell_angle_beta   101.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeMo2Se
_chemical_formula_sum   'Be2 Mo4 Se2'
_cell_volume   123.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Be  Be0  2  0.0  0.0  0.71  1.0
  Mo  Mo1  2  0.0  0.0  0.87  1.0
  Mo  Mo2  2  0.0  0.0  0.98  1.0
  Se  Se3  2  0.0  0.0  0.71  1.0

Be Mo Mo Se 0 3 o o o 1 2 o o o 