data_CaMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   34.83
_cell_angle_beta   34.83
_cell_angle_gamma   34.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnSe2
_chemical_formula_sum   'Ca1 Mn1 Se2'
_cell_volume   78.68
_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
  Mn  Mn1  1  0.0  0.0  0.1  1.0
  Se  Se2  1  0.0  0.0  0.97  1.0
  Se  Se3  1  0.0  0.0  0.23  1.0

data_CaMnSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.7
_cell_length_b   3.87
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   110.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMnSe2
_chemical_formula_sum   'Ca2 Mn2 Se4'
_cell_volume   157.37
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.9  1.0
  Se  Se2  2  0.0  0.0  0.77  1.0
  Se  Se3  2  0.0  0.0  0.03  1.0

Ca Mn Se Se