data_[Ca2Mn2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8049]
_cell_length_b [3.9223]
_cell_length_c [8.6220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaMnCuSe3]
_chemical_formula_sum '[Ca2 Mn2 Cu2 Se6]'
_cell_volume [255.4912]
_cell_formula_units_Z [2]
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  2  0.1956  0.2500  0.2478  1.0
  Mn  Mn1  2  0.3230  0.7500  0.8388  1.0
  Cu  Cu2  2  0.0807  0.2500  0.5880  1.0
  Se  Se3  2  0.1047  0.2500  0.8746  1.0
  Se  Se4  2  0.2549  0.7500  0.5329  1.0
  Se  Se5  2  0.4376  0.7500  0.1432  1.0
]