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#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101602.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101602
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
 Crystal Structure of Two Strontiumcalcium Monosilicides, Sr~0.7~Ca~0.3~Si and
 Sr~0.19~Ca~0.81~Si.
;
loop_
_publ_author_name
  'Z\"urcher, Fabio'
  'Nesper, Reinhard'
_chemical_formula_moiety  Sr0.7Ca0.3Si
_chemical_formula_structural  'Sr0.7 Ca0.3 Si'
_chemical_formula_sum            'Ca0.3 Si Sr0.7'
_[local]_cod_chemical_formula_sum_orig 'Ca0.30 Si Sr0.70'
_chemical_formula_weight  101.45
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C m c m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-x, y, -z+1/2'
 'x, -y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x, y, -z-1/2'
 'x, -y, z-1/2'
 '-x, y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, y+1/2, -z-1/2'
 'x+1/2, -y+1/2, z-1/2'
 '-x+1/2, y+1/2, z'
_cell_length_a  4.727(3)
_cell_length_b  11.131(8)
_cell_length_c  3.989(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  209.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  3.210
_diffrn_ambient_temperature  298(2)
_refine_ls_R_factor_obs  0.0218
_refine_ls_wR_factor_obs  0.0534
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sr Sr 0.0000 0.35970(4) 0.2500 0.0191(5) Uani 0.696(11) d SP .
Ca Ca 0.0000 0.35970(4) 0.2500 0.0191(5) Uani 0.304(11) d SP .
Si Si 0.0000 0.06610(15) 0.2500 0.0187(8) Uani 1 d S .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr 0.0199(7) 0.0181(6) 0.0194(6) 0.000 0.000 0.000
Ca 0.0199(7) 0.0181(6) 0.0194(6) 0.000 0.000 0.000
Si 0.0220(11) 0.0181(9) 0.0161(10) 0.000 0.000 0.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr Si 3.2010(7) 13_556 ?
Sr Si 3.2010(7) 13_455 ?
Sr Si 3.2010(7) 13 ?
Sr Si 3.2010(7) 13_456 ?
Sr Si 3.2680(18) . ?
Sr Si 3.2962(12) 5 ?
Sr Si 3.2961(12) 5_455 ?
Sr Sr 3.7059(11) 9_566 ?
Sr Sr 3.7059(11) 9_565 ?
Sr Sr 3.9405(8) 13_455 ?
Sr Sr 3.9405(8) 13_456 ?
Sr Sr 3.9405(8) 13 ?
Sr Sr 3.9405(8) 13_556 ?
Sr Sr 3.9890(10) 1_556 ?
Sr Sr 3.9890(10) 1_554 ?
Sr Sr 4.7270(10) 1_655 ?
Sr Sr 4.7270(10) 1_455 ?
Sr Si 5.142(2) 9 ?
Sr Si 5.142(2) 9_556 ?
Sr Si 5.1567(14) 1_554 ?
Si Si 2.479(2) 9 ?
Si Si 2.479(2) 9_556 ?
Si Sr 3.2010(7) 13_556 ?
Si Sr 3.2010(7) 13_455 ?
Si Sr 3.2010(7) 13 ?
Si Sr 3.2010(7) 13_456 ?
Si Sr 3.2961(12) 5_445 ?
Si Sr 3.2961(12) 5_545 ?
Si Si 3.9890(10) 1_556 ?
Si Si 3.9890(10) 1_554 ?
Si Si 4.7270(10) 1_655 ?
Si Si 4.7270(10) 1_455 ?
Si Si 5.131(3) 13_556 ?
Si Si 5.131(3) 13 ?
Si Si 5.131(3) 13_456 ?
Si Si 5.131(3) 13_455 ?
Si Sr 5.142(2) 9 ?
Si Sr 5.142(2) 9_556 ?
Si Sr 5.1568(14) 1_556 ?
_cod_database_code 8101602