data_CaMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoSe2
_chemical_formula_sum   'Ca1 Mo1 Se2'
_cell_volume   76.53
_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  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.48  1.0
  Se  Se2  1  0.33  0.0  0.99  1.0
  Se  Se3  1  0.33  0.0  0.97  1.0

data_CaMoSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaMoSe2
_chemical_formula_sum   'Ca1 Mo1 Se2'
_cell_volume   76.54
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.48  1.0
  Se  Se2  1  0.33  0.0  0.97  1.0
  Se  Se3  1  0.33  0.0  0.99  1.0

Ca Mo Se Se
Ca Mo Se Se 0 3 o o - 0 2 o o - 0 1 o o o 0 1 o o - 1 2 - o - 1 2 o o - 1 2 o o o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 o o o 